(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide

C21H20N4O4S — CID 51398632

IUPAC(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1ccco1
InChIInChI=1S/C21H20N4O4S/c1-12-18(20(27)25-14-6-3-4-7-15(14)28-2)19(16-8-5-9-29-16)13(10-22)21(24-12)30-11-17(23)26/h3-9,19,24H,11H2,1-2H3,(H2,23,26)(H,25,27)/t19-/m0/s1
InChIKeySWFFHYPCNIOXJC-IBGZPJMESA-N
MW424.48 g/mol
LogP2.84
Rot. Bonds7

About (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide

(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (PubChem CID 51398632) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
PubChem CID51398632
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1ccco1
InChIInChI=1S/C21H20N4O4S/c1-12-18(20(27)25-14-6-3-4-7-15(14)28-2)19(16-8-5-9-29-16)13(10-22)21(24-12)30-11-17(23)26/h3-9,19,24H,11H2,1-2H3,(H2,23,26)(H,25,27)/t19-/m0/s1
InChIKeySWFFHYPCNIOXJC-IBGZPJMESA-N
XLogP2.84
TPSA130.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide with MolForge

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Related Compounds

(4S)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98367812
(4R)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-3-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51398629
6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 5132450
6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 18590517
benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 51447643
5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 23876772
5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 23741273
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1134373
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 4094278
5-cyano-4-(furan-2-yl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2853346
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4610466

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide (CID 51398632) is (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1ccco1.
What is the InChIKey of (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is SWFFHYPCNIOXJC-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-12-18(20(27)25-14-6-3-4-7-15(14)28-2)19(16-8-5-9-29-16)13(10-22)21(24-12)30-11-17(23)26/h3-9,19,24H,11H2,1-2H3,(H2,23,26)(H,25,27)/t19-/m0/s1.
What are the key properties of (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide?
(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 51398632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).