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

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

ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 51399389) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	51399389
Molecular Formula	C22H22N4O5S2
Molecular Weight	486.58 g/mol
Exact Mass	486.10
IUPAC Name	ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2nccs2)=C(C#N)[C@H]1c1ccccc1OCC
InChI	InChI=1S/C22H22N4O5S2/c1-3-30-15-8-6-5-7-13(15)17-14(11-23)20(26-19(28)18(17)21(29)31-4-2)33-12-16(27)25-22-24-9-10-32-22/h5-10,17-18H,3-4,12H2,1-2H3,(H,26,28)(H,24,25,27)/t17-,18+/m1/s1
InChIKey	JITGLFMBEDAXOO-MSOLQXFVSA-N
XLogP	3.04
TPSA	130.41 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate (CID 51399389) is ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2nccs2)=C(C#N)[C@H]1c1ccccc1OCC.

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

The InChIKey is JITGLFMBEDAXOO-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-3-30-15-8-6-5-7-13(15)17-14(11-23)20(26-19(28)18(17)21(29)31-4-2)33-12-16(27)25-22-24-9-10-32-22/h5-10,17-18H,3-4,12H2,1-2H3,(H,26,28)(H,24,25,27)/t17-,18+/m1/s1.

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

ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 486.58 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 51399389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).