| CAS Number | 771499-56-0 |
| Catalog Number | AG00G3U4 |
| Chemical Name | 7-Chloro-2,3-Dihydro-3-[2-(1-Methylethyl)Phenyl]-2-Thioxo-4(1H)-Quinazolinone |
| IUPAC Name | 7-chloro-3-(2-propan-2-ylphenyl)-2-sulfanylidene-1H-quinazolin-4-one |
| InChI | InChI=1S/C17H15ClN2OS/c1-10(2)12-5-3-4-6-15(12)20-16(21)13-8-7-11(18)9-14(13)19-17(20)22/h3-10H,1-2H3,(H,19,22) |
| InChI Key | ZETZOCNIIQSROF-UHFFFAOYSA-N |
| MDL Number | MFCD06347919 |
| Molecular Formula | C17H15ClN2OS |
| Molecular Weight | 330.8318 |
| SMILES | O=C1N(C2=CC=CC=C2C(C)C)C(S)=NC3=C1C=CC(Cl)=C3 |
| Synonyms | 7-chloro-3-(2-isopropylphenyl)-2-mercaptoquinazolin-4(3H)-one,
771499-56-0,
7-chloro-3-[2-(propan-2-yl)phenyl]-2-sulfanyl-3,4-dihydroquinazolin-4-one,
AC1Q1OBJ,
AC1M192R,
CTK6H2093,
AKOS027427135,
ZINC100445005,
MCULE-9018945829,
NE21067,
EN300-10506,
J-519197,
Z57012194,
7-chloro-3-(2-propan-2-ylphenyl)-2-sulfanylidene-1H-quinazolin-4-one,
ZINC05863018,
CID2090933,
|
| Complexity | 456 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 330.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 330.83g/mol |
| Monoisotopic Mass | 330.059g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number