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

C41H36Cl2F2N6O2S2 — CID 155577550

IUPAC1-[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
SMILESC=C(Cl)c1c(/C(F)=C\C)sc(CCC)c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(CCC)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C41H36Cl2F2N6O2S2/c1-5-8-30-34(32(20(4)42)36(54-30)24(44)7-3)40-48-26-18-21(38(46)52)10-14-28(26)50(40)16-17-51-29-15-11-22(39(47)53)19-27(29)49-41(51)35-31(9-6-2)55-37-25(45)13-12-23(43)33(35)37/h7,10-15,18-19H,4-6,8-9,16-17H2,1-3H3,(H2,46,52)(H2,47,53)/b24-7+
InChIKeyZQGBPCYNTMQGDG-HCBMXOAHSA-N
MW817.81 g/mol
LogP11.13
Rot. Bonds13

About 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

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 (PubChem CID 155577550) has the molecular formula C41H36Cl2F2N6O2S2 and a molecular weight of 817.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155577550
Molecular FormulaC41H36Cl2F2N6O2S2
Molecular Weight817.81 g/mol
Exact Mass816.17
IUPAC Name1-[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
SMILESC=C(Cl)c1c(/C(F)=C\C)sc(CCC)c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(CCC)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C41H36Cl2F2N6O2S2/c1-5-8-30-34(32(20(4)42)36(54-30)24(44)7-3)40-48-26-18-21(38(46)52)10-14-28(26)50(40)16-17-51-29-15-11-22(39(47)53)19-27(29)49-41(51)35-31(9-6-2)55-37-25(45)13-12-23(43)33(35)37/h7,10-15,18-19H,4-6,8-9,16-17H2,1-3H3,(H2,46,52)(H2,47,53)/b24-7+
InChIKeyZQGBPCYNTMQGDG-HCBMXOAHSA-N
XLogP11.13
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.81
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(2S)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087511
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-methylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-methyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide
CID 155577538
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
(2R)-1-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(2-methylpropyl)-4-[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]butane-1,4-dione
CID 158714986
3-[5-Carbamoyl-1-[2-[5-carbamoyl-2-(4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
CID 166050446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Cl)c1c(/C(F)=C\C)sc(CCC)c1-c1nc2cc(C(N)=O)ccc2n1CCn1c(-c2c(CCC)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-propylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide?
The InChIKey is ZQGBPCYNTMQGDG-HCBMXOAHSA-N. The full InChI is InChI=1S/C41H36Cl2F2N6O2S2/c1-5-8-30-34(32(20(4)42)36(54-30)24(44)7-3)40-48-26-18-21(38(46)52)10-14-28(26)50(40)16-17-51-29-15-11-22(39(47)53)19-27(29)49-41(51)35-31(9-6-2)55-37-25(45)13-12-23(43)33(35)37/h7,10-15,18-19H,4-6,8-9,16-17H2,1-3H3,(H2,46,52)(H2,47,53)/b24-7+.
What are the key properties of 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?
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 has a molecular weight of 817.81 g/mol, XLogP of 11.13, 13 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-propylthiophen-3-yl]benzimidazol-1-yl]ethyl]-2-(4-chloro-7-fluoro-2-propyl-1-benzothiophen-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 155577550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).