4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C32H32N6O6S — CID 166928584

About 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 166928584) has the molecular formula C32H32N6O6S and a molecular weight of 628.71 g/mol. Its IUPAC name is 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• PubChem CID: 166928584
• Molecular Formula: C32H32N6O6S
• Molecular Weight: 628.71 g/mol
• Exact Mass: 628.21
• IUPAC Name: 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
• InChI: InChI=1S/C32H32N6O6S/c1-4-38-24(13-18(2)36-38)31(43)35-32-34-22-15-20(30(33)42)8-9-23(22)37(32)12-6-5-7-19-14-21-16-28(25(39)10-11-29(40)41)45-27(21)17-26(19)44-3/h5-6,8-9,13-17H,4,7,10-12H2,1-3H3,(H2,33,42)(H,40,41)(H,34,35,43)/b6-5+
• InChIKey: QGDGREQTTLRLCT-AATRIKPKSA-N
• XLogP: 4.98
• TPSA: 171.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.71
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 166928584) is 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC.

What is the InChIKey of 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The InChIKey is QGDGREQTTLRLCT-AATRIKPKSA-N. The full InChI is InChI=1S/C32H32N6O6S/c1-4-38-24(13-18(2)36-38)31(43)35-32-34-22-15-20(30(33)42)8-9-23(22)37(32)12-6-5-7-19-14-21-16-28(25(39)10-11-29(40)41)45-27(21)17-26(19)44-3/h5-6,8-9,13-17H,4,7,10-12H2,1-3H3,(H2,33,42)(H,40,41)(H,34,35,43)/b6-5+.

What are the key properties of 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 628.71 g/mol, XLogP of 4.98, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 166928584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).