5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

C27H23N3O2S2 — CID 2841465

IUPAC5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)C(C#N)=C(SCC(=O)c2ccccc2)N1
InChIInChI=1S/C27H23N3O2S2/c1-17-9-6-7-12-21(17)30-26(32)24-18(2)29-27(20(15-28)25(24)23-13-8-14-33-23)34-16-22(31)19-10-4-3-5-11-19/h3-14,25,29H,16H2,1-2H3,(H,30,32)
InChIKeyGSPBIMMFRINBLS-UHFFFAOYSA-N
MW485.63 g/mol
LogP6.01
Rot. Bonds7

About 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide

5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (PubChem CID 2841465) has the molecular formula C27H23N3O2S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
PubChem CID2841465
Molecular FormulaC27H23N3O2S2
Molecular Weight485.63 g/mol
Exact Mass485.12
IUPAC Name5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)C(C#N)=C(SCC(=O)c2ccccc2)N1
InChIInChI=1S/C27H23N3O2S2/c1-17-9-6-7-12-21(17)30-26(32)24-18(2)29-27(20(15-28)25(24)23-13-8-14-33-23)34-16-22(31)19-10-4-3-5-11-19/h3-14,25,29H,16H2,1-2H3,(H,30,32)
InChIKeyGSPBIMMFRINBLS-UHFFFAOYSA-N
XLogP6.01
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyano-6-ethylsulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2841066
5-cyano-2-methyl-N-(2-methylphenyl)-6-methylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2840964
(4S)-5-cyano-2-methyl-N-(2-methylphenyl)-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 98368322
(4S)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 28868956
(4R)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 98135146
(4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 1282780
5-cyano-6-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 3779868
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
prop-2-enyl (4S)-5-cyano-2-methyl-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 28559856
6-[2-(4-butoxyanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 5130770
4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 45129218
4-[[2-[[(4R)-3-cyano-5-[(2-methoxyphenyl)carbamoyl]-6-methyl-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 92534655

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide (CID 2841465) is 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)C(C#N)=C(SCC(=O)c2ccccc2)N1.
What is the InChIKey of 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
The InChIKey is GSPBIMMFRINBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S2/c1-17-9-6-7-12-21(17)30-26(32)24-18(2)29-27(20(15-28)25(24)23-13-8-14-33-23)34-16-22(31)19-10-4-3-5-11-19/h3-14,25,29H,16H2,1-2H3,(H,30,32).
What are the key properties of 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide?
5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 2841465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).