benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate

C28H25N3O4S — CID 51447643

IUPACbenzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)OCc2ccccc2)N1
InChIInChI=1S/C28H25N3O4S/c1-18-9-6-7-12-22(18)31-27(33)25-19(2)30-28(21(15-29)26(25)23-13-8-14-34-23)36-17-24(32)35-16-20-10-4-3-5-11-20/h3-14,26,30H,16-17H2,1-2H3,(H,31,33)/t26-/m1/s1
InChIKeyDTAHPVZBWLUDTD-AREMUKBSSA-N
MW499.59 g/mol
LogP5.40
Rot. Bonds8

About benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate

benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate (PubChem CID 51447643) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
PubChem CID51447643
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Namebenzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate
SMILESCC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)OCc2ccccc2)N1
InChIInChI=1S/C28H25N3O4S/c1-18-9-6-7-12-22(18)31-27(33)25-19(2)30-28(21(15-29)26(25)23-13-8-14-34-23)36-17-24(32)35-16-20-10-4-3-5-11-20/h3-14,26,30H,16-17H2,1-2H3,(H,31,33)/t26-/m1/s1
InChIKeyDTAHPVZBWLUDTD-AREMUKBSSA-N
XLogP5.40
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1398322
ethyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1121521
5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 23741273
(4R)-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-6-methylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 1142232
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4610466
5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 23876772
(4R)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 51451773
(4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-4-(furan-2-yl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 51398632
6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-N-(2,6-dimethylphenyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 18590517
ethyl 2-[[(4R)-5-[(4-chlorophenyl)carbamoyl]-3-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetate
CID 1134839
5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-(furan-2-yl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23804722
prop-2-enyl 5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 4051946

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate (CID 51447643) is benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate is CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
The InChIKey is DTAHPVZBWLUDTD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-18-9-6-7-12-22(18)31-27(33)25-19(2)30-28(21(15-29)26(25)23-13-8-14-34-23)36-17-24(32)35-16-20-10-4-3-5-11-20/h3-14,26,30H,16-17H2,1-2H3,(H,31,33)/t26-/m1/s1.
What are the key properties of benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate?
benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate has a molecular weight of 499.59 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(4R)-3-cyano-4-(furan-2-yl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 51447643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).