(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide

C22H23N3O3S — CID 7080004

IUPAC(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
SMILESCCCSC1=NC(C)=C(C(=O)Nc2ccccc2OC)[C@@H](c2ccco2)C1C#N
InChIInChI=1S/C22H23N3O3S/c1-4-12-29-22-15(13-23)20(18-10-7-11-28-18)19(14(2)24-22)21(26)25-16-8-5-6-9-17(16)27-3/h5-11,15,20H,4,12H2,1-3H3,(H,25,26)/t15?,20-/m1/s1
InChIKeyJPUJCMHJZONQRD-YQYDADCPSA-N
MW409.51 g/mol
LogP4.98
Rot. Bonds6

About (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide

(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide (PubChem CID 7080004) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
PubChem CID7080004
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
SMILESCCCSC1=NC(C)=C(C(=O)Nc2ccccc2OC)[C@@H](c2ccco2)C1C#N
InChIInChI=1S/C22H23N3O3S/c1-4-12-29-22-15(13-23)20(18-10-7-11-28-18)19(14(2)24-22)21(26)25-16-8-5-6-9-17(16)27-3/h5-11,15,20H,4,12H2,1-3H3,(H,25,26)/t15?,20-/m1/s1
InChIKeyJPUJCMHJZONQRD-YQYDADCPSA-N
XLogP4.98
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91283570
(4S)-3-cyano-4-(furan-2-yl)-2-hexylsulfanyl-6-methyl-N-phenyl-3,4-dihydropyridine-5-carboxamide
CID 7336575
(4R)-3-cyano-N-(2-methoxyphenyl)-6-methyl-2-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-3,4-dihydropyridine-5-carboxamide
CID 134715953
(4S)-3-cyano-6-methyl-N,4-diphenyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7070894
(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
4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91126777
(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
5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 4094278
4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
CID 91066592
4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23966093
2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91245142
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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide (CID 7080004) is (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide is CCCSC1=NC(C)=C(C(=O)Nc2ccccc2OC)[C@@H](c2ccco2)C1C#N.
What is the InChIKey of (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide?
The InChIKey is JPUJCMHJZONQRD-YQYDADCPSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-12-29-22-15(13-23)20(18-10-7-11-28-18)19(14(2)24-22)21(26)25-16-8-5-6-9-17(16)27-3/h5-11,15,20H,4,12H2,1-3H3,(H,25,26)/t15?,20-/m1/s1.
What are the key properties of (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide?
(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 7080004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).