ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride

C26H31ClFN3O4S — CID 23138987

About ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride

ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride (PubChem CID 23138987) has the molecular formula C26H31ClFN3O4S and a molecular weight of 536.07 g/mol. Its IUPAC name is ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride
• PubChem CID: 23138987
• Molecular Formula: C26H31ClFN3O4S
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.17
• IUPAC Name: ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride
• SMILES: CCOC(=O)Cn1cncc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl
• InChI: InChI=1S/C26H30FN3O4S.ClH/c1-3-34-24(32)15-30-16-28-13-20(30)12-19-14-29(11-10-23(19)35-17(2)31)25(26(33)18-8-9-18)21-6-4-5-7-22(21)27;/h4-7,12-13,16,18,23,25H,3,8-11,14-15H2,1-2H3;1H/b19-12+
• InChIKey: MTCUAMQWOKECGZ-NNTHFVATSA-N
• XLogP: 4.46
• TPSA: 81.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride?

The IUPAC name of ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride (CID 23138987) is ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride.

What is the SMILES notation for ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride?

The canonical SMILES for ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride is CCOC(=O)Cn1cncc1/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1SC(C)=O.Cl.

What is the InChIKey of ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride?

The InChIKey is MTCUAMQWOKECGZ-NNTHFVATSA-N. The full InChI is InChI=1S/C26H30FN3O4S.ClH/c1-3-34-24(32)15-30-16-28-13-20(30)12-19-14-29(11-10-23(19)35-17(2)31)25(26(33)18-8-9-18)21-6-4-5-7-22(21)27;/h4-7,12-13,16,18,23,25H,3,8-11,14-15H2,1-2H3;1H/b19-12+;.

What are the key properties of ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride?

ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride has a molecular weight of 536.07 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(E)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]imidazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 23138987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).