2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide

C26H29N3O3S — CID 91283570

IUPAC2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
SMILESCCCCSC1=NC(C)=C(C(=O)Nc2ccccc2OC)C(c2ccccc2OC)C1C#N
InChIInChI=1S/C26H29N3O3S/c1-5-6-15-33-26-19(16-27)24(18-11-7-9-13-21(18)31-3)23(17(2)28-26)25(30)29-20-12-8-10-14-22(20)32-4/h7-14,19,24H,5-6,15H2,1-4H3,(H,29,30)
InChIKeyZDKSSGARVQTXGM-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.79
Rot. Bonds8

About 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide

2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide (PubChem CID 91283570) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
PubChem CID91283570
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
SMILESCCCCSC1=NC(C)=C(C(=O)Nc2ccccc2OC)C(c2ccccc2OC)C1C#N
InChIInChI=1S/C26H29N3O3S/c1-5-6-15-33-26-19(16-27)24(18-11-7-9-13-21(18)31-3)23(17(2)28-26)25(30)29-20-12-8-10-14-22(20)32-4/h7-14,19,24H,5-6,15H2,1-4H3,(H,29,30)
InChIKeyZDKSSGARVQTXGM-UHFFFAOYSA-N
XLogP5.79
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7080004
(4S)-3-cyano-6-methyl-N,4-diphenyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7070894
(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
3-cyano-4-(2,4-dichlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-[(3-nitrophenyl)methylsulfanyl]-3,4-dihydropyridine-5-carboxamide
CID 91425064
4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
CID 91066592
6-butylsulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
CID 68797460
4-(2,4-difluorophenyl)-2-ethylsulfanyl-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91126777
4-(2-chlorophenyl)-3-isocyano-2-[(4-isocyanophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91199399
3-isocyano-N-(2-methoxyphenyl)-2,6-dimethyl-4-(2-prop-2-enoxyphenyl)-3,4-dihydropyridine-5-carboxamide
CID 91144473
pentyl 4-[(2-methoxyphenyl)carbamoyl]benzoate
CID 91735609
2-benzylsulfanyl-4-(5-bromothiophen-2-yl)-3-isocyano-N-(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91245142
butyl 4-[[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 40883460

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide (CID 91283570) is 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide is CCCCSC1=NC(C)=C(C(=O)Nc2ccccc2OC)C(c2ccccc2OC)C1C#N.
What is the InChIKey of 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?
The InChIKey is ZDKSSGARVQTXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-5-6-15-33-26-19(16-27)24(18-11-7-9-13-21(18)31-3)23(17(2)28-26)25(30)29-20-12-8-10-14-22(20)32-4/h7-14,19,24H,5-6,15H2,1-4H3,(H,29,30).
What are the key properties of 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide?
2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 91283570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).