(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

C29H28N4O4S — CID 134715953

IUPAC(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
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C)C(C#N)[C@H]1c1ccc(C)o1
InChIInChI=1S/C29H28N4O4S/c1-17-9-5-6-10-21(17)32-25(34)16-38-29-20(15-30)27(24-14-13-18(2)37-24)26(19(3)31-29)28(35)33-22-11-7-8-12-23(22)36-4/h5-14,20,27H,16H2,1-4H3,(H,32,34)(H,33,35)/t20?,27-/m0/s1
InChIKeyAMCJGDGCOCEHTJ-OHMHCFLMSA-N
MW528.63 g/mol
LogP5.83
Rot. Bonds7

About (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

(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 (PubChem CID 134715953) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134715953
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name(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
SMILESCOc1ccccc1NC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C)C(C#N)[C@H]1c1ccc(C)o1
InChIInChI=1S/C29H28N4O4S/c1-17-9-5-6-10-21(17)32-25(34)16-38-29-20(15-30)27(24-14-13-18(2)37-24)26(19(3)31-29)28(35)33-22-11-7-8-12-23(22)36-4/h5-14,20,27H,16H2,1-4H3,(H,32,34)(H,33,35)/t20?,27-/m0/s1
InChIKeyAMCJGDGCOCEHTJ-OHMHCFLMSA-N
XLogP5.83
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(4S)-3-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-6-methyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7080004
2-butylsulfanyl-3-cyano-N,4-bis(2-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxamide
CID 91283570
3-cyano-2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-N-(2-methylphenyl)-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
CID 91089636
6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 3325724
(4R)-6-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 1394910
6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridine-3-carboxamide
CID 5128951
5-cyano-N-(2-methoxyphenyl)-2-methyl-4-(5-methylfuran-2-yl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 4094278
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-phenylpyridine-3-carboxamide
CID 23609729
3-cyano-2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-methyl-N-phenyl-4-thiophen-2-yl-3,4-dihydropyridine-5-carboxamide
CID 74723515
4-(4-chloro-2-fluorophenyl)-3-cyano-N-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxamide
CID 91066592
2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4,6-dimethyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 23609825
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccccc1NC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C)C(C#N)[C@H]1c1ccc(C)o1.
What is the InChIKey of (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?
The InChIKey is AMCJGDGCOCEHTJ-OHMHCFLMSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-17-9-5-6-10-21(17)32-25(34)16-38-29-20(15-30)27(24-14-13-18(2)37-24)26(19(3)31-29)28(35)33-22-11-7-8-12-23(22)36-4/h5-14,20,27H,16H2,1-4H3,(H,32,34)(H,33,35)/t20?,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 528.63 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134715953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).