2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid

C12H10N2O5S — CID 27440469

IUPAC2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
SMILESCOC(=O)c1ccc2c(=O)n(CC(=O)O)c(=S)[nH]c2c1
InChIInChI=1S/C12H10N2O5S/c1-19-11(18)6-2-3-7-8(4-6)13-12(20)14(10(7)17)5-9(15)16/h2-4H,5H2,1H3,(H,13,20)(H,15,16)
InChIKeyUTAJHEBPNMUQPV-UHFFFAOYSA-N
MW294.29 g/mol
LogP0.93
Rot. Bonds3

About 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid

2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid (PubChem CID 27440469) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
PubChem CID27440469
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Name2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid
SMILESCOC(=O)c1ccc2c(=O)n(CC(=O)O)c(=S)[nH]c2c1
InChIInChI=1S/C12H10N2O5S/c1-19-11(18)6-2-3-7-8(4-6)13-12(20)14(10(7)17)5-9(15)16/h2-4H,5H2,1H3,(H,13,20)(H,15,16)
InChIKeyUTAJHEBPNMUQPV-UHFFFAOYSA-N
XLogP0.93
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-oxo-3-[2-oxo-2-(propylamino)ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585654
methyl 3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585656
methyl 3-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 27444871
methyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4641991
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
methyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585661
methyl 4-oxo-3-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585779
methyl 4-oxo-3-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585672
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 4641995
methyl 4-oxo-3-[4-oxo-4-[[(2R)-2-phenylpropyl]amino]butyl]-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 92866088
methyl 3-(3-ethylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 46289075
methyl 3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 42585644

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid?
The IUPAC name of 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid (CID 27440469) is 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid?
The canonical SMILES for 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid is COC(=O)c1ccc2c(=O)n(CC(=O)O)c(=S)[nH]c2c1.
What is the InChIKey of 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid?
The InChIKey is UTAJHEBPNMUQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-19-11(18)6-2-3-7-8(4-6)13-12(20)14(10(7)17)5-9(15)16/h2-4H,5H2,1H3,(H,13,20)(H,15,16).
What are the key properties of 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid?
2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid has a molecular weight of 294.29 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxycarbonyl-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetic acid is sourced from PubChem (CID 27440469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).