ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

C37H45ClFN3O7S — CID 66592199

About ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate

ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (PubChem CID 66592199) has the molecular formula C37H45ClFN3O7S and a molecular weight of 730.30 g/mol. Its IUPAC name is ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• PubChem CID: 66592199
• Molecular Formula: C37H45ClFN3O7S
• Molecular Weight: 730.30 g/mol
• Exact Mass: 729.27
• IUPAC Name: ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)(N2CCCC2)N2CCCC2(OC)OC)CC1
• InChI: InChI=1S/C37H45ClFN3O7S/c1-4-48-35(45)24-12-14-26(15-13-24)49-37(41-17-7-8-18-41,42-19-9-16-36(42,46-2)47-3)33(43)21-25-20-29(38)31(22-30(25)39)40-34(44)28-23-50-32-11-6-5-10-27(28)32/h5-6,10-11,20,22-24,26H,4,7-9,12-19,21H2,1-3H3,(H,40,44)
• InChIKey: VTRGKTNNMDRFQB-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.30
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate (CID 66592199) is ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2F)(N2CCCC2)N2CCCC2(OC)OC)CC1.

What is the InChIKey of ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

The InChIKey is VTRGKTNNMDRFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClFN3O7S/c1-4-48-35(45)24-12-14-26(15-13-24)49-37(41-17-7-8-18-41,42-19-9-16-36(42,46-2)47-3)33(43)21-25-20-29(38)31(22-30(25)39)40-34(44)28-23-50-32-11-6-5-10-27(28)32/h5-6,10-11,20,22-24,26H,4,7-9,12-19,21H2,1-3H3,(H,40,44).

What are the key properties of ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate?

ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate has a molecular weight of 730.30 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]-1-(2,2-dimethoxypyrrolidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 66592199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).