3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid

C13H12N2O5S — CID 74531718

IUPAC3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid
SMILESCOC(=O)C1=CC2=NC(=S)N(CCC(=O)O)C(=O)C2C=C1
InChIInChI=1S/C13H12N2O5S/c1-20-12(19)7-2-3-8-9(6-7)14-13(21)15(11(8)18)5-4-10(16)17/h2-3,6,8H,4-5H2,1H3,(H,16,17)
InChIKeyGRDUATFTKBZBFZ-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.31
Rot. Bonds4

About 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid

3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid (PubChem CID 74531718) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid
PubChem CID74531718
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid
SMILESCOC(=O)C1=CC2=NC(=S)N(CCC(=O)O)C(=O)C2C=C1
InChIInChI=1S/C13H12N2O5S/c1-20-12(19)7-2-3-8-9(6-7)14-13(21)15(11(8)18)5-4-10(16)17/h2-3,6,8H,4-5H2,1H3,(H,16,17)
InChIKeyGRDUATFTKBZBFZ-UHFFFAOYSA-N
XLogP0.31
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid?
The IUPAC name of 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid (CID 74531718) is 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid?
The canonical SMILES for 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid is COC(=O)C1=CC2=NC(=S)N(CCC(=O)O)C(=O)C2C=C1.
What is the InChIKey of 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid?
The InChIKey is GRDUATFTKBZBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-20-12(19)7-2-3-8-9(6-7)14-13(21)15(11(8)18)5-4-10(16)17/h2-3,6,8H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid?
3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid has a molecular weight of 308.32 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanoic acid is sourced from PubChem (CID 74531718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).