2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide

C25H22N4O3S — CID 24570009

IUPAC2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
SMILESCc1ccccc1-n1c(SC(C)C(=O)NC(=O)Nc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H22N4O3S/c1-16-10-6-9-15-21(16)29-23(31)19-13-7-8-14-20(19)27-25(29)33-17(2)22(30)28-24(32)26-18-11-4-3-5-12-18/h3-15,17H,1-2H3,(H2,26,28,30,32)
InChIKeyZJZDHFXGFMJNCF-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.52
Rot. Bonds5

About 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide

2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide (PubChem CID 24570009) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
PubChem CID24570009
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
SMILESCc1ccccc1-n1c(SC(C)C(=O)NC(=O)Nc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H22N4O3S/c1-16-10-6-9-15-21(16)29-23(31)19-13-7-8-14-20(19)27-25(29)33-17(2)22(30)28-24(32)26-18-11-4-3-5-12-18/h3-15,17H,1-2H3,(H2,26,28,30,32)
InChIKeyZJZDHFXGFMJNCF-UHFFFAOYSA-N
XLogP4.52
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(methylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8873683
2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570327
(2S)-N-(ethylcarbamoyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638357
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
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
(2R)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2615492
(2S)-N-cyclopentyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631822
(2R)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7896158
(2S)-2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7418914
N-(2,6-dimethylphenyl)-2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 43014229
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 23737707

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide?
The IUPAC name of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide (CID 24570009) is 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide.
What is the SMILES notation for 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide?
The canonical SMILES for 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide is Cc1ccccc1-n1c(SC(C)C(=O)NC(=O)Nc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide?
The InChIKey is ZJZDHFXGFMJNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16-10-6-9-15-21(16)29-23(31)19-13-7-8-14-20(19)27-25(29)33-17(2)22(30)28-24(32)26-18-11-4-3-5-12-18/h3-15,17H,1-2H3,(H2,26,28,30,32).
What are the key properties of 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide?
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide has a molecular weight of 458.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide is sourced from PubChem (CID 24570009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).