ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate

C30H37FN4O6S — CID 87566238

About ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate

ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate (PubChem CID 87566238) has the molecular formula C30H37FN4O6S and a molecular weight of 600.71 g/mol. Its IUPAC name is ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate
• PubChem CID: 87566238
• Molecular Formula: C30H37FN4O6S
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.24
• IUPAC Name: ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate
• SMILES: CCOC(=O)CCCn1nc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)c(C(=O)OCC)n1
• InChI: InChI=1S/C30H37FN4O6S/c1-4-40-26(37)11-8-15-35-32-24(27(33-35)30(39)41-5-2)17-21-18-34(16-14-25(21)42-19(3)36)28(29(38)20-12-13-20)22-9-6-7-10-23(22)31/h6-7,9-10,17,20,25,28H,4-5,8,11-16,18H2,1-3H3/b21-17-
• InChIKey: WNTZWHSRZOJJGQ-FXBPSFAMSA-N
• XLogP: 4.39
• TPSA: 120.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate?

The IUPAC name of ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate (CID 87566238) is ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate?

The canonical SMILES for ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate is CCOC(=O)CCCn1nc(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2SC(C)=O)c(C(=O)OCC)n1.

What is the InChIKey of ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate?

The InChIKey is WNTZWHSRZOJJGQ-FXBPSFAMSA-N. The full InChI is InChI=1S/C30H37FN4O6S/c1-4-40-26(37)11-8-15-35-32-24(27(33-35)30(39)41-5-2)17-21-18-34(16-14-25(21)42-19(3)36)28(29(38)20-12-13-20)22-9-6-7-10-23(22)31/h6-7,9-10,17,20,25,28H,4-5,8,11-16,18H2,1-3H3/b21-17-.

What are the key properties of ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate?

ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate has a molecular weight of 600.71 g/mol, XLogP of 4.39, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]-2-(4-ethoxy-4-oxobutyl)triazole-4-carboxylate is sourced from PubChem (CID 87566238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).