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

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

methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126328073) has the molecular formula C21H23Cl2N3O5S and a molecular weight of 500.40 g/mol. Its IUPAC name is methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	126328073
Molecular Formula	C21H23Cl2N3O5S
Molecular Weight	500.40 g/mol
Exact Mass	499.07
IUPAC Name	methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCCNC(=O)CSC1=C(C#N)[C@@H](c2cc(Cl)c(OCC)c(Cl)c2)[C@H](C(=O)OC)C(=O)N1
InChI	InChI=1S/C21H23Cl2N3O5S/c1-4-6-25-15(27)10-32-20-12(9-24)16(17(19(28)26-20)21(29)30-3)11-7-13(22)18(31-5-2)14(23)8-11/h7-8,16-17H,4-6,10H2,1-3H3,(H,25,27)(H,26,28)/t16-,17+/m1/s1
InChIKey	JWLYBBCNNVVABR-SJORKVTESA-N
XLogP	3.39
TPSA	117.52 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	3.39
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,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126328073) is methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCCNC(=O)CSC1=C(C#N)[C@@H](c2cc(Cl)c(OCC)c(Cl)c2)[C@H](C(=O)OC)C(=O)N1.

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

The InChIKey is JWLYBBCNNVVABR-SJORKVTESA-N. The full InChI is InChI=1S/C21H23Cl2N3O5S/c1-4-6-25-15(27)10-32-20-12(9-24)16(17(19(28)26-20)21(29)30-3)11-7-13(22)18(31-5-2)14(23)8-11/h7-8,16-17H,4-6,10H2,1-3H3,(H,25,27)(H,26,28)/t16-,17+/m1/s1.

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

methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 500.40 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-5-cyano-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(propylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126328073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).