(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H21ClN4O3S — CID 2095646

IUPAC(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H21ClN4O3S/c1-15(23(32)28-18-13-11-17(12-14-18)27-16(2)31)34-25-29-21-9-5-3-7-19(21)24(33)30(25)22-10-6-4-8-20(22)26/h3-15H,1-2H3,(H,27,31)(H,28,32)/t15-/m1/s1
InChIKeyFXJYPFSWBZYZML-OAHLLOKOSA-N
MW492.99 g/mol
LogP5.12
Rot. Bonds6

About (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 2095646) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID2095646
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC Name(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H21ClN4O3S/c1-15(23(32)28-18-13-11-17(12-14-18)27-16(2)31)34-25-29-21-9-5-3-7-19(21)24(33)30(25)22-10-6-4-8-20(22)26/h3-15H,1-2H3,(H,27,31)(H,28,32)/t15-/m1/s1
InChIKeyFXJYPFSWBZYZML-OAHLLOKOSA-N
XLogP5.12
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2615492
N-(4-acetamidophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 16533624
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
N-(4-acetylphenyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55317414
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 4817487
N-(4-acetamidophenyl)-2-[3-(2,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 3487969
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2S)-N-(2,3-dichlorophenyl)-2-[4-oxo-3-[2-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylpropanamide
CID 2439546
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(phenylcarbamoyl)propanamide
CID 24570009

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 2095646) is (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1.
What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is FXJYPFSWBZYZML-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-15(23(32)28-18-13-11-17(12-14-18)27-16(2)31)34-25-29-21-9-5-3-7-19(21)24(33)30(25)22-10-6-4-8-20(22)26/h3-15H,1-2H3,(H,27,31)(H,28,32)/t15-/m1/s1.
What are the key properties of (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 492.99 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 2095646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).