| CAS Number | 848369-55-1 |
| Catalog Number | AG00G3T7 |
| Chemical Name | METHYL 6-(2-MERCAPTO-4-OXOQUINAZOLIN-3(4H)-YL)HEXANOATE |
| IUPAC Name | methyl 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoate |
| InChI | InChI=1S/C15H18N2O3S/c1-20-13(18)9-3-2-6-10-17-14(19)11-7-4-5-8-12(11)16-15(17)21/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,16,21) |
| InChI Key | DLRPJYDZCKNGOT-UHFFFAOYSA-N |
| MDL Number | MFCD07366329 |
| Molecular Formula | C15H18N2O3S |
| Molecular Weight | 306.3800 |
| SMILES | O=C(OC)CCCCCN1C(S)=NC2=C(C=CC=C2)C1=O |
| Synonyms | methyl 6-(2-mercapto-4-oxoquinazolin-3(4H)-yl)hexanoate,
848369-55-1,
methyl 6-(4-oxo-2-sulfanyl-3,4-dihydroquinazolin-3-yl)hexanoate,
AC1NIBKD,
CTK6J2414,
methyl 6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoate,
AC1Q4436,
ZINC6588728,
AKOS027427151,
MCULE-3233075370,
NE13630,
EN300-13960,
J-522514,
Z57973810,
ZINC06588728,
CID4853525,
|
| Complexity | 414 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 306.104g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 306.38g/mol |
| Monoisotopic Mass | 306.104g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 90.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number