| CAS Number | 422271-07-6 |
| Catalog Number | AG019JY3 |
| Chemical Name | 4-oxo-3-(2-phenylethyl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid |
| IUPAC Name | 4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid |
| InChI | InChI=1S/C17H14N2O3S/c20-15-13-7-6-12(16(21)22)10-14(13)18-17(23)19(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,23)(H,21,22) |
| InChI Key | BFIFNXFMOMBYNC-UHFFFAOYSA-N |
| MDL Number | MFCD03030057 |
| Molecular Formula | C17H14N2O3S |
| Molecular Weight | 326.3697 |
| SMILES | OC(C1=CC2=C(C(N(C(=N2)S)CCC2=CC=CC=C2)=O)C=C1)=O |
| Synonyms | 422271-07-6,
4-oxo-3-(2-phenylethyl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylic acid,
2-mercapto-4-oxo-3-(2-phenylethyl)-3,4-dihydroquinazoline-7-carboxylic acid,
AC1MMW1S,
AC1Q73HZ,
CTK7I8516,
ZINC4200343,
4-oxo-3-phenethyl-2-sulfanylidene-1H-quinazoline-7-carboxylic Acid,
MFCD03030057,
AKOS001116772,
AKOS005199036,
MCULE-5824654833,
NE34026,
EN300-10701,
4-oxo-3-phenethyl-2-sulfanyl-3,4-dihydro-7-quinazolinecarboxylic acid,
CID3292547,
|
| Complexity | 490 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 326.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 326.37g/mol |
| Monoisotopic Mass | 326.073g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number