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

C31H29N3O5S — CID 1121539

IUPACbenzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)OCc3ccccc3)NC(C)=C2C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C31H29N3O5S/c1-20-28(30(36)34-23-12-8-5-9-13-23)29(22-14-15-25(37-2)26(16-22)38-3)24(17-32)31(33-20)40-19-27(35)39-18-21-10-6-4-7-11-21/h4-16,29,33H,18-19H2,1-3H3,(H,34,36)/t29-/m1/s1
InChIKeyYBEZUHWEHBAORB-GDLZYMKVSA-N
MW555.66 g/mol
LogP5.52
Rot. Bonds10

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

benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate (PubChem CID 1121539) has the molecular formula C31H29N3O5S and a molecular weight of 555.66 g/mol. Its IUPAC name is benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
PubChem CID1121539
Molecular FormulaC31H29N3O5S
Molecular Weight555.66 g/mol
Exact Mass555.18
IUPAC Namebenzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCOc1ccc([C@@H]2C(C#N)=C(SCC(=O)OCc3ccccc3)NC(C)=C2C(=O)Nc2ccccc2)cc1OC
InChIInChI=1S/C31H29N3O5S/c1-20-28(30(36)34-23-12-8-5-9-13-23)29(22-14-15-25(37-2)26(16-22)38-3)24(17-32)31(33-20)40-19-27(35)39-18-21-10-6-4-7-11-21/h4-16,29,33H,18-19H2,1-3H3,(H,34,36)/t29-/m1/s1
InChIKeyYBEZUHWEHBAORB-GDLZYMKVSA-N
XLogP5.52
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-[[(4R)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121543
methyl 2-[[(4S)-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1378259
(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
(4S)-6-benzylsulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 1121527
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 51447643
(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
(4R)-5-cyano-2-methyl-6-methylsulfanyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 51380859
(4R)-5-cyano-6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-N,4-diphenyl-1,4-dihydropyridine-3-carboxamide
CID 1282887

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate (CID 1121539) is benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate is COc1ccc([C@@H]2C(C#N)=C(SCC(=O)OCc3ccccc3)NC(C)=C2C(=O)Nc2ccccc2)cc1OC.
What is the InChIKey of benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The InChIKey is YBEZUHWEHBAORB-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H29N3O5S/c1-20-28(30(36)34-23-12-8-5-9-13-23)29(22-14-15-25(37-2)26(16-22)38-3)24(17-32)31(33-20)40-19-27(35)39-18-21-10-6-4-7-11-21/h4-16,29,33H,18-19H2,1-3H3,(H,34,36)/t29-/m1/s1.
What are the key properties of benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate has a molecular weight of 555.66 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(4S)-3-cyano-4-(3,4-dimethoxyphenyl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1121539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).