methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126319777) has the molecular formula C26H25Cl2N3O5S and a molecular weight of 562.48 g/mol. Its IUPAC name is methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126319777
Molecular Formula	C26H25Cl2N3O5S
Molecular Weight	562.48 g/mol
Exact Mass	561.09
IUPAC Name	methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCC(=O)Nc3ccccc3CC)NC(=O)[C@H]2C(=O)OC)cc1Cl
InChI	InChI=1S/C26H25Cl2N3O5S/c1-4-14-8-6-7-9-19(14)30-20(32)13-37-25-16(12-29)21(22(24(33)31-25)26(34)35-3)15-10-17(27)23(36-5-2)18(28)11-15/h6-11,21-22H,4-5,13H2,1-3H3,(H,30,32)(H,31,33)/t21-,22-/m0/s1
InChIKey	QETVDQBRMOVPRS-VXKWHMMOSA-N
XLogP	5.06
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.48
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126319777) is methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

What is the SMILES notation for methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The canonical SMILES for methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOc1c(Cl)cc([C@H]2C(C#N)=C(SCC(=O)Nc3ccccc3CC)NC(=O)[C@H]2C(=O)OC)cc1Cl.

What is the InChIKey of methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is QETVDQBRMOVPRS-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H25Cl2N3O5S/c1-4-14-8-6-7-9-19(14)30-20(32)13-37-25-16(12-29)21(22(24(33)31-25)26(34)35-3)15-10-17(27)23(36-5-2)18(28)11-15/h6-11,21-22H,4-5,13H2,1-3H3,(H,30,32)(H,31,33)/t21-,22-/m0/s1.

What are the key properties of methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 562.48 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126319777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).