methyl 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-oxobutanoate

C33H34N6O6S — CID 166928632

About methyl 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-oxobutanoate

methyl 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-oxobutanoate (PubChem CID 166928632) has the molecular formula C33H34N6O6S and a molecular weight of 642.74 g/mol. Its IUPAC name is methyl 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-oxobutanoate.

Molecular Properties

• Compound Name: methyl 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-oxobutanoate
• PubChem CID: 166928632
• Molecular Formula: C33H34N6O6S
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.23
• IUPAC Name: methyl 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-oxobutanoate
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cc1cc2cc(C(=O)CCC(=O)OC)sc2cc1OC
• InChI: InChI=1S/C33H34N6O6S/c1-5-39-25(14-19(2)37-39)32(43)36-33-35-23-16-21(31(34)42)9-10-24(23)38(33)13-7-6-8-20-15-22-17-29(26(40)11-12-30(41)45-4)46-28(22)18-27(20)44-3/h6-7,9-10,14-18H,5,8,11-13H2,1-4H3,(H2,34,42)(H,35,36,43)/b7-6+
• InChIKey: IDDPETTYAFASAB-VOTSOKGWSA-N
• XLogP: 5.07
• TPSA: 160.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 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-oxobutanoate?

The IUPAC name of methyl 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-oxobutanoate (CID 166928632) is methyl 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-oxobutanoate.

What is the SMILES notation for methyl 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-oxobutanoate?

The canonical SMILES for methyl 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-oxobutanoate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cc1cc2cc(C(=O)CCC(=O)OC)sc2cc1OC.

What is the InChIKey of methyl 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-oxobutanoate?

The InChIKey is IDDPETTYAFASAB-VOTSOKGWSA-N. The full InChI is InChI=1S/C33H34N6O6S/c1-5-39-25(14-19(2)37-39)32(43)36-33-35-23-16-21(31(34)42)9-10-24(23)38(33)13-7-6-8-20-15-22-17-29(26(40)11-12-30(41)45-4)46-28(22)18-27(20)44-3/h6-7,9-10,14-18H,5,8,11-13H2,1-4H3,(H2,34,42)(H,35,36,43)/b7-6+.

What are the key properties of methyl 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-oxobutanoate?

methyl 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-oxobutanoate has a molecular weight of 642.74 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-oxobutanoate is sourced from PubChem (CID 166928632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).