ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate

C26H27N3O5S — CID 1121543

IUPACethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C26H27N3O5S/c1-5-34-22(30)15-35-26-19(14-27)24(17-11-12-20(32-3)21(13-17)33-4)23(16(2)28-26)25(31)29-18-9-7-6-8-10-18/h6-13,24,28H,5,15H2,1-4H3,(H,29,31)/t24-/m0/s1
InChIKeyQUGDOIRTCRSHQN-DEOSSOPVSA-N
MW493.59 g/mol
LogP4.33
Rot. Bonds9

About ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate

ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate (PubChem CID 1121543) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
PubChem CID1121543
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Nameethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIInChI=1S/C26H27N3O5S/c1-5-34-22(30)15-35-26-19(14-27)24(17-11-12-20(32-3)21(13-17)33-4)23(16(2)28-26)25(31)29-18-9-7-6-8-10-18/h6-13,24,28H,5,15H2,1-4H3,(H,29,31)/t24-/m0/s1
InChIKeyQUGDOIRTCRSHQN-DEOSSOPVSA-N
XLogP4.33
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121539
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
(4R)-5-cyano-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 94854439
5-cyano-6-ethylsulfanyl-4-(4-hydroxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2833752
methyl 2-[[3-cyano-6-methyl-5-(phenylcarbamoyl)-4-thiophen-2-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 2835613
methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1378259
5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23889716
(4S)-5-cyano-2-methyl-N-phenyl-6-propylsulfanyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 34317961
(4S)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 2066255
(4R)-5-cyano-N-(2-methoxyphenyl)-2-methyl-6-phenacylsulfanyl-4-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1134373
6-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-5-cyano-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 5112768
ethyl 2-[[(4R)-5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1134839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate (CID 1121543) is ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N1.
What is the InChIKey of ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The InChIKey is QUGDOIRTCRSHQN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-5-34-22(30)15-35-26-19(14-27)24(17-11-12-20(32-3)21(13-17)33-4)23(16(2)28-26)25(31)29-18-9-7-6-8-10-18/h6-13,24,28H,5,15H2,1-4H3,(H,29,31)/t24-/m0/s1.
What are the key properties of ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate has a molecular weight of 493.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1121543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).