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

IUPAC1-[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
SMILESC=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
InChIInChI=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+
InChIKeySQXGDVIRCTZMHQ-RREIPUBJSA-N
MW761.71 g/mol
LogP9.84
Rot. Bonds9

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 Name1-[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 CID155577538
Molecular FormulaC37H28Cl2F2N6O2S2
Molecular Weight761.71 g/mol
Exact Mass760.11
IUPAC Name1-[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
SMILESC=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
InChIInChI=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+
InChIKeySQXGDVIRCTZMHQ-RREIPUBJSA-N
XLogP9.84
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.71
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 127048731
N-(3-chloro-4-methylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 127052520
2-N',5-N'-bis[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]-3,4-dimethylthiophene-2,5-dicarbohydrazide
CID 71462901
US12384801, Example 2.1
CID 155577544
N-butyl-3-chloro-N-[[1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 10240272
N-(5-chlorothiophen-2-yl)sulfonyl-3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methylbenzimidazole-5-carboxamide
CID 22508847
N-[(2S)-1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 118438628
N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 144591144
Ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-2-ethoxycarbonyl-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylate
CID 155577529
1-[2-[5-carbamoyl-2-[4-(1-chloroethenyl)-5-[(E)-1-fluoroprop-1-enyl]-2-propylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
CID 155577550
1-[2-[5-Carbamoyl-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
CID 156034002
(2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-4-methyl-2-[2-oxo-2-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]ethyl]pentanamide
CID 157549264

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).