(2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide

C24H19F2N3O2S — CID 2586102

IUPAC(2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C24H19F2N3O2S/c1-14-7-10-17(11-8-14)27-22(30)15(2)32-24-28-20-6-4-3-5-18(20)23(31)29(24)21-12-9-16(25)13-19(21)26/h3-13,15H,1-2H3,(H,27,30)/t15-/m0/s1
InChIKeyPJCRTYMOCMWTNY-HNNXBMFYSA-N
MW451.50 g/mol
LogP5.09
Rot. Bonds5

About (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide

(2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide (PubChem CID 2586102) has the molecular formula C24H19F2N3O2S and a molecular weight of 451.50 g/mol. Its IUPAC name is (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
PubChem CID2586102
Molecular FormulaC24H19F2N3O2S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name(2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1
InChIInChI=1S/C24H19F2N3O2S/c1-14-7-10-17(11-8-14)27-22(30)15(2)32-24-28-20-6-4-3-5-18(20)23(31)29(24)21-12-9-16(25)13-19(21)26/h3-13,15H,1-2H3,(H,27,30)/t15-/m0/s1
InChIKeyPJCRTYMOCMWTNY-HNNXBMFYSA-N
XLogP5.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
N-(2,4-difluorophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014223
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
3-(2,4-difluorophenyl)-2-propan-2-ylsulfanylquinazolin-4-one
CID 2365337
(2S)-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2609752
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55416975
N-(4-fluorophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18078083
N-(cyclohexylmethyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42973964
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide (CID 2586102) is (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1.
What is the InChIKey of (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
The InChIKey is PJCRTYMOCMWTNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H19F2N3O2S/c1-14-7-10-17(11-8-14)27-22(30)15(2)32-24-28-20-6-4-3-5-18(20)23(31)29(24)21-12-9-16(25)13-19(21)26/h3-13,15H,1-2H3,(H,27,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide?
(2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide has a molecular weight of 451.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 2586102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).