benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate

C31H28ClN3O3S — CID 98220814

IUPACbenzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCc1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C31H28ClN3O3S/c1-3-22-11-7-8-12-26(22)35-27(36)19-39-30-25(17-33)29(23-13-15-24(32)16-14-23)28(20(2)34-30)31(37)38-18-21-9-5-4-6-10-21/h4-16,29,34H,3,18-19H2,1-2H3,(H,35,36)/t29-/m0/s1
InChIKeyMEJHBQZOBOKDLO-LJAQVGFWSA-N
MW558.10 g/mol
LogP6.71
Rot. Bonds9

About benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate

benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 98220814) has the molecular formula C31H28ClN3O3S and a molecular weight of 558.10 g/mol. Its IUPAC name is benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID98220814
Molecular FormulaC31H28ClN3O3S
Molecular Weight558.10 g/mol
Exact Mass557.15
IUPAC Namebenzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCc1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C31H28ClN3O3S/c1-3-22-11-7-8-12-26(22)35-27(36)19-39-30-25(17-33)29(23-13-15-24(32)16-14-23)28(20(2)34-30)31(37)38-18-21-9-5-4-6-10-21/h4-16,29,34H,3,18-19H2,1-2H3,(H,35,36)/t29-/m0/s1
InChIKeyMEJHBQZOBOKDLO-LJAQVGFWSA-N
XLogP6.71
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 98220814) is benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is CCc1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C(C)N1.
What is the InChIKey of benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MEJHBQZOBOKDLO-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28ClN3O3S/c1-3-22-11-7-8-12-26(22)35-27(36)19-39-30-25(17-33)29(23-13-15-24(32)16-14-23)28(20(2)34-30)31(37)38-18-21-9-5-4-6-10-21/h4-16,29,34H,3,18-19H2,1-2H3,(H,35,36)/t29-/m0/s1.
What are the key properties of benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 558.10 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-4-(4-chlorophenyl)-5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 98220814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).