N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C25H20Cl2N4O3S — CID 16541387

IUPACN-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3cc(Cl)ccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20Cl2N4O3S/c1-14(23(33)29-19-8-6-18(7-9-19)28-15(2)32)35-25-30-22-13-17(27)5-12-21(22)24(34)31(25)20-10-3-16(26)4-11-20/h3-14H,1-2H3,(H,28,32)(H,29,33)
InChIKeyBDJRJWGZLLKROG-UHFFFAOYSA-N
MW527.43 g/mol
LogP5.77
Rot. Bonds6

About N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 16541387) has the molecular formula C25H20Cl2N4O3S and a molecular weight of 527.43 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID16541387
Molecular FormulaC25H20Cl2N4O3S
Molecular Weight527.43 g/mol
Exact Mass526.06
IUPAC NameN-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3cc(Cl)ccc3c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20Cl2N4O3S/c1-14(23(33)29-19-8-6-18(7-9-19)28-15(2)32)35-25-30-22-13-17(27)5-12-21(22)24(34)31(25)20-10-3-16(26)4-11-20/h3-14H,1-2H3,(H,28,32)(H,29,33)
InChIKeyBDJRJWGZLLKROG-UHFFFAOYSA-N
XLogP5.77
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.43
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
(2S)-2-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 25486842
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
(2R)-2-[3-[4-[(2S)-butan-2-yl]phenyl]-7-chloro-4-oxoquinazolin-2-yl]sulfanyl-N-carbamoylpropanamide
CID 2648054
N-(4-acetamidophenyl)-2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 2084367
N-carbamoyl-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 42980480
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2095646
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 40959625

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 16541387) is N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3cc(Cl)ccc3c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is BDJRJWGZLLKROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3S/c1-14(23(33)29-19-8-6-18(7-9-19)28-15(2)32)35-25-30-22-13-17(27)5-12-21(22)24(34)31(25)20-10-3-16(26)4-11-20/h3-14H,1-2H3,(H,28,32)(H,29,33).
What are the key properties of N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 527.43 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[7-chloro-3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 16541387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).