(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide

C24H17ClN4O2S — CID 40959625

IUPAC(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H17ClN4O2S/c1-15(22(30)27-18-11-9-16(14-26)10-12-18)32-24-28-21-8-3-2-7-20(21)23(31)29(24)19-6-4-5-17(25)13-19/h2-13,15H,1H3,(H,27,30)/t15-/m1/s1
InChIKeyCFHSQVLFJFFDOM-OAHLLOKOSA-N
MW460.95 g/mol
LogP5.03
Rot. Bonds5

About (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide

(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide (PubChem CID 40959625) has the molecular formula C24H17ClN4O2S and a molecular weight of 460.95 g/mol. Its IUPAC name is (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
PubChem CID40959625
Molecular FormulaC24H17ClN4O2S
Molecular Weight460.95 g/mol
Exact Mass460.08
IUPAC Name(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C24H17ClN4O2S/c1-15(22(30)27-18-11-9-16(14-26)10-12-18)32-24-28-21-8-3-2-7-20(21)23(31)29(24)19-6-4-5-17(25)13-19/h2-13,15H,1H3,(H,27,30)/t15-/m1/s1
InChIKeyCFHSQVLFJFFDOM-OAHLLOKOSA-N
XLogP5.03
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16531953
(2R)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 2595640
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090
N-(4-ethoxyphenyl)-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2944560
2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 16532841
(2S)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 26517105
N-(5-chloro-2-methylphenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23743281
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
CID 2567560
(2R)-N-(4-acetamidophenyl)-2-[3-(3,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 41467449
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 42739960

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide (CID 40959625) is (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide is C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide?
The InChIKey is CFHSQVLFJFFDOM-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H17ClN4O2S/c1-15(22(30)27-18-11-9-16(14-26)10-12-18)32-24-28-21-8-3-2-7-20(21)23(31)29(24)19-6-4-5-17(25)13-19/h2-13,15H,1H3,(H,27,30)/t15-/m1/s1.
What are the key properties of (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide?
(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide has a molecular weight of 460.95 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide is sourced from PubChem (CID 40959625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).