4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid

C24H20ClN3O4S — CID 1046456

IUPAC4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O4S/c1-13-21(14(2)29)22(15-3-7-17(25)8-4-15)19(11-26)23(27-13)33-12-20(30)28-18-9-5-16(6-10-18)24(31)32/h3-10,22,27H,12H2,1-2H3,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeySSIPTWXISYGKFY-QFIPXVFZSA-N
MW481.96 g/mol
LogP4.70
Rot. Bonds7

About 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 1046456) has the molecular formula C24H20ClN3O4S and a molecular weight of 481.96 g/mol. Its IUPAC name is 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID1046456
Molecular FormulaC24H20ClN3O4S
Molecular Weight481.96 g/mol
Exact Mass481.09
IUPAC Name4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O4S/c1-13-21(14(2)29)22(15-3-7-17(25)8-4-15)19(11-26)23(27-13)33-12-20(30)28-18-9-5-16(6-10-18)24(31)32/h3-10,22,27H,12H2,1-2H3,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKeySSIPTWXISYGKFY-QFIPXVFZSA-N
XLogP4.70
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 28868801
2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51500469
2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1380386
6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-chlorophenyl)-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 3968983
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
prop-2-enyl (4S)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28869292
benzyl (4S)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220868
benzyl (4R)-6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220869
prop-2-enyl 6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4920722
benzyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220730
prop-2-enyl (4S)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98187196
benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4210865

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 1046456) is 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid is CC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C(=O)O)cc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is SSIPTWXISYGKFY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20ClN3O4S/c1-13-21(14(2)29)22(15-3-7-17(25)8-4-15)19(11-26)23(27-13)33-12-20(30)28-18-9-5-16(6-10-18)24(31)32/h3-10,22,27H,12H2,1-2H3,(H,28,30)(H,31,32)/t22-/m0/s1.
What are the key properties of 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 481.96 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1046456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).