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

C25H24ClN3O4S — CID 2941134

IUPACethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C25H24ClN3O4S/c1-4-33-25(31)22-15(2)28-24(19(13-27)23(22)18-10-5-6-11-20(18)26)34-14-21(30)29-16-8-7-9-17(12-16)32-3/h5-12,23,28H,4,14H2,1-3H3,(H,29,30)
InChIKeyKOTTXLIOXKUQFT-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.98
Rot. Bonds8

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

ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 2941134) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID2941134
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC Nameethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)C1c1ccccc1Cl
InChIInChI=1S/C25H24ClN3O4S/c1-4-33-25(31)22-15(2)28-24(19(13-27)23(22)18-10-5-6-11-20(18)26)34-14-21(30)29-16-8-7-9-17(12-16)32-3/h5-12,23,28H,4,14H2,1-3H3,(H,29,30)
InChIKeyKOTTXLIOXKUQFT-UHFFFAOYSA-N
XLogP4.98
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 1315279
prop-2-enyl 5-cyano-4-(2-fluorophenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 23804717
5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23889716
methyl 4-(2-chlorophenyl)-5-cyano-6-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 3843215
ethyl (4S)-6-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190808
(4R)-4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349557
2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-6-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28698953
(4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 98367851
ethyl (4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1316472
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98221052
ethyl (4S)-4-(2-chlorophenyl)-5-cyano-6-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 98190856
prop-2-enyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 28869241

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 2941134) is ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)C1c1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is KOTTXLIOXKUQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c1-4-33-25(31)22-15(2)28-24(19(13-27)23(22)18-10-5-6-11-20(18)26)34-14-21(30)29-16-8-7-9-17(12-16)32-3/h5-12,23,28H,4,14H2,1-3H3,(H,29,30).
What are the key properties of ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 498.00 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 2941134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).