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

C30H25ClN4O4S — CID 98158824

IUPACmethyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C30H25ClN4O4S/c1-18-26(28(37)34-19-10-4-3-5-11-19)27(20-12-6-8-14-23(20)31)22(16-32)29(33-18)40-17-25(36)35-24-15-9-7-13-21(24)30(38)39-2/h3-15,27,33H,17H2,1-2H3,(H,34,37)(H,35,36)/t27-/m0/s1
InChIKeyJIVZKRQEVPVWSX-MHZLTWQESA-N
MW573.07 g/mol
LogP5.83
Rot. Bonds8

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

methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 98158824) has the molecular formula C30H25ClN4O4S and a molecular weight of 573.07 g/mol. Its IUPAC name is methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID98158824
Molecular FormulaC30H25ClN4O4S
Molecular Weight573.07 g/mol
Exact Mass572.13
IUPAC Namemethyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C30H25ClN4O4S/c1-18-26(28(37)34-19-10-4-3-5-11-19)27(20-12-6-8-14-23(20)31)22(16-32)29(33-18)40-17-25(36)35-24-15-9-7-13-21(24)30(38)39-2/h3-15,27,33H,17H2,1-2H3,(H,34,37)(H,35,36)/t27-/m0/s1
InChIKeyJIVZKRQEVPVWSX-MHZLTWQESA-N
XLogP5.83
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

(4R)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98368105
(4S)-6-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368017
(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368072
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98368328
4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 23938715
(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367851
(4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367989
(4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349557
2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 28698789
(4S)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 98367863
methyl 4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3843215
(4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 98158824) is methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1.
What is the InChIKey of methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is JIVZKRQEVPVWSX-MHZLTWQESA-N. The full InChI is InChI=1S/C30H25ClN4O4S/c1-18-26(28(37)34-19-10-4-3-5-11-19)27(20-12-6-8-14-23(20)31)22(16-32)29(33-18)40-17-25(36)35-24-15-9-7-13-21(24)30(38)39-2/h3-15,27,33H,17H2,1-2H3,(H,34,37)(H,35,36)/t27-/m0/s1.
What are the key properties of methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 573.07 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(4R)-4-(2-chlorophenyl)-3-cyano-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 98158824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).