3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid

C25H20N2O4S — CID 26918041

IUPAC3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid
SMILESCc1ccccc1-n1c(S[C@@H](C)C(=O)c2ccccc2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C25H20N2O4S/c1-15-8-6-7-11-21(15)27-23(29)19-13-12-18(24(30)31)14-20(19)26-25(27)32-16(2)22(28)17-9-4-3-5-10-17/h3-14,16H,1-2H3,(H,30,31)/t16-/m0/s1
InChIKeyHWNQKIVIBWLYJL-INIZCTEOSA-N
MW444.51 g/mol
LogP4.76
Rot. Bonds6

About 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid

3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid (PubChem CID 26918041) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid
PubChem CID26918041
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid
SMILESCc1ccccc1-n1c(S[C@@H](C)C(=O)c2ccccc2)nc2cc(C(=O)O)ccc2c1=O
InChIInChI=1S/C25H20N2O4S/c1-15-8-6-7-11-21(15)27-23(29)19-13-12-18(24(30)31)14-20(19)26-25(27)32-16(2)22(28)17-9-4-3-5-10-17/h3-14,16H,1-2H3,(H,30,31)/t16-/m0/s1
InChIKeyHWNQKIVIBWLYJL-INIZCTEOSA-N
XLogP4.76
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-carbamoyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4316904
N-(4-acetylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55317414
(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683
(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638357
(2R)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7419008
2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55494302
7-chloro-3-(2,3-dimethylphenyl)-2-(3-oxobutan-2-ylsulfanyl)quinazolin-4-one
CID 46794726
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570009
(2S)-N-cyclopentyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631822
2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 42980062
3-(3-methoxyphenyl)-2-[1-(4-methylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 18292230
(2S)-2-[7-chloro-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8851918

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid?
The IUPAC name of 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid (CID 26918041) is 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid.
What is the SMILES notation for 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid?
The canonical SMILES for 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid is Cc1ccccc1-n1c(S[C@@H](C)C(=O)c2ccccc2)nc2cc(C(=O)O)ccc2c1=O.
What is the InChIKey of 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid?
The InChIKey is HWNQKIVIBWLYJL-INIZCTEOSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-15-8-6-7-11-21(15)27-23(29)19-13-12-18(24(30)31)14-20(19)26-25(27)32-16(2)22(28)17-9-4-3-5-10-17/h3-14,16H,1-2H3,(H,30,31)/t16-/m0/s1.
What are the key properties of 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid?
3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-4-oxo-2-[(2S)-1-oxo-1-phenylpropan-2-yl]sulfanylquinazoline-7-carboxylic acid is sourced from PubChem (CID 26918041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).