4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide

C24H18ClFN4O3S — CID 2567560

IUPAC4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C24H18ClFN4O3S/c1-13(22(32)28-15-8-6-14(7-9-15)21(27)31)34-24-29-20-5-3-2-4-17(20)23(33)30(24)16-10-11-19(26)18(25)12-16/h2-13H,1H3,(H2,27,31)(H,28,32)/t13-/m1/s1
InChIKeyAICKPIDFQVTHQK-CYBMUJFWSA-N
MW496.95 g/mol
LogP4.40
Rot. Bonds6

About 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide

4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide (PubChem CID 2567560) has the molecular formula C24H18ClFN4O3S and a molecular weight of 496.95 g/mol. Its IUPAC name is 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
PubChem CID2567560
Molecular FormulaC24H18ClFN4O3S
Molecular Weight496.95 g/mol
Exact Mass496.08
IUPAC Name4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C24H18ClFN4O3S/c1-13(22(32)28-15-8-6-14(7-9-15)21(27)31)34-24-29-20-5-3-2-4-17(20)23(33)30(24)16-10-11-19(26)18(25)12-16/h2-13H,1H3,(H2,27,31)(H,28,32)/t13-/m1/s1
InChIKeyAICKPIDFQVTHQK-CYBMUJFWSA-N
XLogP4.40
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 54.40
H-Bond Donors ≤ 52
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
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2081584
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dichlorophenyl)propanamide
CID 23820523
(2S)-N-carbamoyl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-3-methylbutanamide
CID 41133809
N-(3,4-difluorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 46617297
4-[2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanoylamino]benzamide
CID 42985932
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)propanamide
CID 24558844
(2S)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 41103974
(2R)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-cyanophenyl)propanamide
CID 40959625
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide (CID 2567560) is 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide is C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide?
The InChIKey is AICKPIDFQVTHQK-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H18ClFN4O3S/c1-13(22(32)28-15-8-6-14(7-9-15)21(27)31)34-24-29-20-5-3-2-4-17(20)23(33)30(24)16-10-11-19(26)18(25)12-16/h2-13H,1H3,(H2,27,31)(H,28,32)/t13-/m1/s1.
What are the key properties of 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide?
4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide has a molecular weight of 496.95 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]benzamide is sourced from PubChem (CID 2567560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).