3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride

C32H38Cl4N12O4S — CID 153318077

About 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride (PubChem CID 153318077) has the molecular formula C32H38Cl4N12O4S and a molecular weight of 828.61 g/mol. Its IUPAC name is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride.

Molecular Properties

• Compound Name: 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride
• PubChem CID: 153318077
• Molecular Formula: C32H38Cl4N12O4S
• Molecular Weight: 828.61 g/mol
• Exact Mass: 826.16
• IUPAC Name: 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)sc21.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C32H34N12O4S.4ClH/c1-5-43-23(13-17(3)39-43)28(47)37-31-35-20-15-19(26(33)45)9-10-22(20)41(31)11-7-8-12-42-30-21(16-25(49-30)27(34)46)36-32(42)38-29(48)24-14-18(4)40-44(24)6-2;;;;/h7-10,13-16H,5-6,11-12H2,1-4H3,(H2,33,45)(H2,34,46)(H,35,37,47)(H,36,38,48);4*1H/b8-7+
• InChIKey: AXMROYRGGVVWFJ-YZNHWISSSA-N
• XLogP: 5.14
• TPSA: 215.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride?

The IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride (CID 153318077) is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride.

What is the SMILES notation for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride?

The canonical SMILES for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)sc21.Cl.Cl.Cl.Cl.

What is the InChIKey of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride?

The InChIKey is AXMROYRGGVVWFJ-YZNHWISSSA-N. The full InChI is InChI=1S/C32H34N12O4S.4ClH/c1-5-43-23(13-17(3)39-43)28(47)37-31-35-20-15-19(26(33)45)9-10-22(20)41(31)11-7-8-12-42-30-21(16-25(49-30)27(34)46)36-32(42)38-29(48)24-14-18(4)40-44(24)6-2;;;;/h7-10,13-16H,5-6,11-12H2,1-4H3,(H2,33,45)(H2,34,46)(H,35,37,47)(H,36,38,48);4*1H/b8-7+;;;;.

What are the key properties of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride?

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride has a molecular weight of 828.61 g/mol, XLogP of 5.14, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]thieno[2,3-d]imidazole-5-carboxamide;tetrahydrochloride is sourced from PubChem (CID 153318077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).