1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide

C₃₇H₂₈Cl₂F₂N₆O₂S₂ — CID 155577538

About 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide

1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide (PubChem CID 155577538) has the molecular formula C₃₇H₂₈Cl₂F₂N₆O₂S₂ and a molecular weight of 761.71 g/mol. Its IUPAC name is 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
• PubChem CID: 155577538
• Molecular Formula: C₃₇H₂₈Cl₂F₂N₆O₂S₂
• Molecular Weight: 761.71 g/mol
• Exact Mass: 760.11
• IUPAC Name: 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
• SMILES: C=C(Cl)c1c(/C(F)=C\C)sc(C)c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C37H28Cl2F2N6O2S2/c1-5-22(40)32-28(16(2)38)29(17(3)50-32)36-44-24-14-19(34(42)48)6-10-26(24)46(36)12-13-47-27-11-7-20(35(43)49)15-25(27)45-37(47)30-18(4)51-33-23(41)9-8-21(39)31(30)33/h5-11,14-15H,2,12-13H2,1,3-4H3,(H2,42,48)(H2,43,49)/b22-5+
• InChIKey: SQXGDVIRCTZMHQ-RREIPUBJSA-N
• XLogP: 9.84
• TPSA: 121.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.71
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?

The IUPAC name of 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide (CID 155577538) is 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide is C=C(Cl)c1c(/C(F)=C\C)sc(C)c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(C)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21.

What is the InChIKey of 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?

The InChIKey is SQXGDVIRCTZMHQ-RREIPUBJSA-N. The full InChI is InChI=1S/C37H28Cl2F2N6O2S2/c1-5-22(40)32-28(16(2)38)29(17(3)50-32)36-44-24-14-19(34(42)48)6-10-26(24)46(36)12-13-47-27-11-7-20(35(43)49)15-25(27)45-37(47)30-18(4)51-33-23(41)9-8-21(39)31(30)33/h5-11,14-15H,2,12-13H2,1,3-4H3,(H2,42,48)(H2,43,49)/b22-5+.

What are the key properties of 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?

1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide has a molecular weight of 761.71 g/mol, XLogP of 9.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 155577538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155577538 — identifiers, structure, computed properties (public domain)

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