ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

About ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 1050748) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name	ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID	1050748
Molecular Formula	C24H22FN3O4S
Molecular Weight	467.52 g/mol
Exact Mass	467.13
IUPAC Name	ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILES	CCOC(=O)[C@H]1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccccc1F
InChI	InChI=1S/C24H22FN3O4S/c1-2-32-24(31)21-20(16-10-6-7-11-18(16)25)17(12-26)23(28-22(21)30)33-14-19(29)27-13-15-8-4-3-5-9-15/h3-11,20-21H,2,13-14H2,1H3,(H,27,29)(H,28,30)/t20-,21-/m1/s1
InChIKey	MQTQYNXPIGPKEN-NHCUHLMSSA-N
XLogP	3.00
TPSA	108.29 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 1050748) is ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

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

The canonical SMILES for ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)[C@H]1C(=O)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccccc1F.

What is the InChIKey of ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?

The InChIKey is MQTQYNXPIGPKEN-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-2-32-24(31)21-20(16-10-6-7-11-18(16)25)17(12-26)23(28-22(21)30)33-14-19(29)27-13-15-8-4-3-5-9-15/h3-11,20-21H,2,13-14H2,1H3,(H,27,29)(H,28,30)/t20-,21-/m1/s1.

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

ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4R)-6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 1050748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).