Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate
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Basic information
- CAS
310448-90-9- Standard SMILES
C=CCn1c(=S)[nH]c2cc(C(=O)OC)ccc2c1=O- InChIKey
UPPJGMXAJKQJNJ-UHFFFAOYSA-N- Molecular formula
- C13H12N2O3S
- Average molar mass
- 276.31 g/mol
- Monoisotopic mass
- 276.05686342
Names & identifiers
- Preferred name
- Methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate
- IUPAC
- methyl 4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylate
- English name
- methyl 4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylate
- Molecular formula
- C13H12N2O3S
- Molecular weight
- 276.31
Names & synonyms
310448-90-9methyl 3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylateZINC17744396methyl 4-oxo-3-(prop-2-en-1-yl)-2-sulfanyl-3,4-dihydroquinazoline-7-carboxylateOprea1_506036Oprea1_839734DTXSID901130449MFCD03194533STK075311AKOS002312835methyl 4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylateBS-4996
Show more names
7-Quinazolinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-3-(2-propen-1-yl)-2-thioxo-, methyl ester
ZINC000017744396C=CCn1c(S)nc2c(c1=O)ccc(c2)C(=O)OCST50590138SR-01000251624SR-01000251624-1COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=S)N2)CC=CMETHYL3ALLYL2MERCAPTO4OXO34DIHYDROQUINAZOLINE7CARBOXYLATEmethyl3-allyl-2-mercapto-4-oxo-3,4-dihydroquinazoline-7-carboxylate
Database identifiers
- CAS
310448-90-9- PubChem CID
- 804979
- DTXSID
DTXSID901130449
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 90.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 424
Physicochemical properties
- Boiling point
- 421.4 · 421.4±55.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 10.66 · 10.66±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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