(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

C27H26N4O3S — CID 41467449

IUPAC(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C27H26N4O3S/c1-16-13-17(2)15-22(14-16)31-26(34)23-7-5-6-8-24(23)30-27(31)35-18(3)25(33)29-21-11-9-20(10-12-21)28-19(4)32/h5-15,18H,1-4H3,(H,28,32)(H,29,33)/t18-/m1/s1
InChIKeyKLKYXXBCSRIEFV-GOSISDBHSA-N
MW486.60 g/mol
LogP5.08
Rot. Bonds6

About (2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide

(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (PubChem CID 41467449) has the molecular formula C27H26N4O3S and a molecular weight of 486.60 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
PubChem CID41467449
Molecular FormulaC27H26N4O3S
Molecular Weight486.60 g/mol
Exact Mass486.17
IUPAC Name(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C27H26N4O3S/c1-16-13-17(2)15-22(14-16)31-26(34)23-7-5-6-8-24(23)30-27(31)35-18(3)25(33)29-21-11-9-20(10-12-21)28-19(4)32/h5-15,18H,1-4H3,(H,28,32)(H,29,33)/t18-/m1/s1
InChIKeyKLKYXXBCSRIEFV-GOSISDBHSA-N
XLogP5.08
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
(2R)-N-(4-acetamidophenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41498459
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pyrimidin-2-ylpropanamide
CID 55475510
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
N-(4-acetamidophenyl)-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanylpropanamide
CID 16533624
(2R)-N-(4-acetamidophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2095646
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
N-[4-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]phenyl]acetamide
CID 112779487
N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560
N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
2-[4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]phenyl]quinoline-4-carboxylic acid
CID 21170654
2-[3-[4-(difluoromethoxy)phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16503913

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide (CID 41467449) is (2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2cc(C)cc(C)c2)cc1.
What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
The InChIKey is KLKYXXBCSRIEFV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26N4O3S/c1-16-13-17(2)15-22(14-16)31-26(34)23-7-5-6-8-24(23)30-27(31)35-18(3)25(33)29-21-11-9-20(10-12-21)28-19(4)32/h5-15,18H,1-4H3,(H,28,32)(H,29,33)/t18-/m1/s1.
What are the key properties of (2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide?
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide has a molecular weight of 486.60 g/mol, XLogP of 5.08, 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-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 41467449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).