2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid

C21H18N2O3S — CID 90125932

IUPAC2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid
SMILESCc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2C(=O)O)s1
InChIInChI=1S/C21H18N2O3S/c1-13-11-12-18(27-13)19-22(2)16-9-5-3-7-14(16)20(24)23(19)17-10-6-4-8-15(17)21(25)26/h3-12,19H,1-2H3,(H,25,26)
InChIKeyXKUICQLPJINQKS-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.55
Rot. Bonds3

About 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid

2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid (PubChem CID 90125932) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid
PubChem CID90125932
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid
SMILESCc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2C(=O)O)s1
InChIInChI=1S/C21H18N2O3S/c1-13-11-12-18(27-13)19-22(2)16-9-5-3-7-14(16)20(24)23(19)17-10-6-4-8-15(17)21(25)26/h3-12,19H,1-2H3,(H,25,26)
InChIKeyXKUICQLPJINQKS-UHFFFAOYSA-N
XLogP4.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluorophenyl)-1-methyl-2-(5-methylthiophen-2-yl)-2H-quinazolin-4-one
CID 71625423
1-methyl-2-(5-methylthiophen-2-yl)-3-(2-phenylmethoxyphenyl)-2H-quinazolin-4-one
CID 71625541
[2-(5-methylthiophen-2-yl)-4-oxo-3-phenyl-2H-quinazolin-1-yl] 2,2-dimethylpropanoate
CID 71719241
4-[5-(1-methyl-4-oxo-3-phenyl-2H-quinazolin-2-yl)thiophen-2-yl]benzonitrile
CID 71625055
1-methyl-2-[5-(3-nitrophenyl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
CID 71624924
(2S)-2-(5-methylthiophen-2-yl)-3-phenyl-1,2-dihydroquinazolin-4-one
CID 9006896
2-[5-(2,2-dimethyl-3H-1,3-thiazol-4-yl)thiophen-2-yl]-6-fluoro-3-(2-hydroxyphenyl)-1-methyl-2H-quinazolin-4-one
CID 163528977
2-(4-methyl-2,3-dioxopiperazin-1-yl)benzoic acid
CID 117372986
6-isocyano-1-methyl-2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]-3-phenyl-2H-quinazolin-4-one
CID 155616906
(2S)-2-(4-hydroxyphenyl)-1,3-dimethyl-2H-quinazolin-4-one
CID 7106412
3-hydroxy-2-(2-prop-1-en-2-ylphenyl)-3H-isoindol-1-one
CID 10491926
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid?
The IUPAC name of 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid (CID 90125932) is 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid is Cc1ccc(C2N(C)c3ccccc3C(=O)N2c2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid?
The InChIKey is XKUICQLPJINQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-11-12-18(27-13)19-22(2)16-9-5-3-7-14(16)20(24)23(19)17-10-6-4-8-15(17)21(25)26/h3-12,19H,1-2H3,(H,25,26).
What are the key properties of 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid?
2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid has a molecular weight of 378.45 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-2-(5-methylthiophen-2-yl)-4-oxo-2H-quinazolin-3-yl]benzoic acid is sourced from PubChem (CID 90125932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).