2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate

C25H30ClN3O4S — CID 3741379

IUPAC2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O4S/c1-16-22(25(31)33-13-12-32-2)23(17-8-10-18(26)11-9-17)20(14-27)24(28-16)34-15-21(30)29-19-6-4-3-5-7-19/h8-11,19,23,28H,3-7,12-13,15H2,1-2H3,(H,29,30)
InChIKeyKFNLSSQOOCRSOC-UHFFFAOYSA-N
MW504.05 g/mol
LogP4.41
Rot. Bonds9

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

2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 3741379) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is 2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID3741379
Molecular FormulaC25H30ClN3O4S
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC Name2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccc(Cl)cc1
InChIInChI=1S/C25H30ClN3O4S/c1-16-22(25(31)33-13-12-32-2)23(17-8-10-18(26)11-9-17)20(14-27)24(28-16)34-15-21(30)29-19-6-4-3-5-7-19/h8-11,19,23,28H,3-7,12-13,15H2,1-2H3,(H,29,30)
InChIKeyKFNLSSQOOCRSOC-UHFFFAOYSA-N
XLogP4.41
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 3741379) is 2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is COCCOC(=O)C1=C(C)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is KFNLSSQOOCRSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c1-16-22(25(31)33-13-12-32-2)23(17-8-10-18(26)11-9-17)20(14-27)24(28-16)34-15-21(30)29-19-6-4-3-5-7-19/h8-11,19,23,28H,3-7,12-13,15H2,1-2H3,(H,29,30).
What are the key properties of 2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 504.05 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-(4-chlorophenyl)-5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 3741379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).