(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid

C12H12N2O3S — CID 10539544

IUPAC(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-7(11(16)17)18-12-13-9-6-4-3-5-8(9)10(15)14(12)2/h3-7H,1-2H3,(H,16,17)/t7-/m0/s1
InChIKeyHVINUNUGLFQXDG-ZETCQYMHSA-N
MW264.31 g/mol
LogP1.50
Rot. Bonds3

About (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid

(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid (PubChem CID 10539544) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid
PubChem CID10539544
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid
SMILESC[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-7(11(16)17)18-12-13-9-6-4-3-5-8(9)10(15)14(12)2/h3-7H,1-2H3,(H,16,17)/t7-/m0/s1
InChIKeyHVINUNUGLFQXDG-ZETCQYMHSA-N
XLogP1.50
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 6489112
N-(2,6-difluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18091213
2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 18076158
N-(4-fluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18078083
2-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-methylquinazolin-4-one
CID 4275809
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-pyridin-2-ylpropanamide
CID 23858759
N-[4-[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 18085161
N-(3-methyl-1,2-oxazol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 51327601
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 5039601
(2R)-N-(furan-2-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421293
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3505299
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 7421279

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid?
The IUPAC name of (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid (CID 10539544) is (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid is C[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)O.
What is the InChIKey of (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid?
The InChIKey is HVINUNUGLFQXDG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-7(11(16)17)18-12-13-9-6-4-3-5-8(9)10(15)14(12)2/h3-7H,1-2H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid?
(2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 10539544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).