4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

C33H37Cl2N3O6S — CID 66591838

About 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid

4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (PubChem CID 66591838) has the molecular formula C33H37Cl2N3O6S and a molecular weight of 674.65 g/mol. Its IUPAC name is 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
• PubChem CID: 66591838
• Molecular Formula: C33H37Cl2N3O6S
• Molecular Weight: 674.65 g/mol
• Exact Mass: 673.18
• IUPAC Name: 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid
• SMILES: COC1CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)N2CCCC2)C1
• InChI: InChI=1S/C33H37Cl2N3O6S/c1-43-23-17-38(18-23)33(37-12-4-5-13-37,44-22-10-8-20(9-11-22)32(41)42)30(39)15-21-14-27(35)28(16-26(21)34)36-31(40)25-19-45-29-7-3-2-6-24(25)29/h2-3,6-7,14,16,19-20,22-23H,4-5,8-13,15,17-18H2,1H3,(H,36,40)(H,41,42)
• InChIKey: ASZIGRZDJMSBGC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid (CID 66591838) is 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is COC1CN(C(OC2CCC(C(=O)O)CC2)(C(=O)Cc2cc(Cl)c(NC(=O)c3csc4ccccc34)cc2Cl)N2CCCC2)C1.

What is the InChIKey of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?

The InChIKey is ASZIGRZDJMSBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O6S/c1-43-23-17-38(18-23)33(37-12-4-5-13-37,44-22-10-8-20(9-11-22)32(41)42)30(39)15-21-14-27(35)28(16-26(21)34)36-31(40)25-19-45-29-7-3-2-6-24(25)29/h2-3,6-7,14,16,19-20,22-23H,4-5,8-13,15,17-18H2,1H3,(H,36,40)(H,41,42).

What are the key properties of 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid?

4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid has a molecular weight of 674.65 g/mol, XLogP of 6.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]-1-(3-methoxyazetidin-1-yl)-2-oxo-1-pyrrolidin-1-ylpropoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66591838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).