3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

C38H22F6N6O6S2 — CID 155577500

IUPAC3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(C(F)(F)F)c13)n2CCn1c(-c2c(C(=O)O)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C38H22F6N6O6S2/c39-37(40,41)17-3-1-5-23-25(17)27(29(57-23)35(53)54)33-47-19-13-15(31(45)51)7-9-21(19)49(33)11-12-50-22-10-8-16(32(46)52)14-20(22)48-34(50)28-26-18(38(42,43)44)4-2-6-24(26)58-30(28)36(55)56/h1-10,13-14H,11-12H2,(H2,45,51)(H2,46,52)(H,53,54)(H,55,56)
InChIKeyAQJUQMXOINRTPY-UHFFFAOYSA-N
MW836.75 g/mol
LogP8.48
Rot. Bonds9

About 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 155577500) has the molecular formula C38H22F6N6O6S2 and a molecular weight of 836.75 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID155577500
Molecular FormulaC38H22F6N6O6S2
Molecular Weight836.75 g/mol
Exact Mass836.09
IUPAC Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(C(F)(F)F)c13)n2CCn1c(-c2c(C(=O)O)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C38H22F6N6O6S2/c39-37(40,41)17-3-1-5-23-25(17)27(29(57-23)35(53)54)33-47-19-13-15(31(45)51)7-9-21(19)49(33)11-12-50-22-10-8-16(32(46)52)14-20(22)48-34(50)28-26-18(38(42,43)44)4-2-6-24(26)58-30(28)36(55)56/h1-10,13-14H,11-12H2,(H2,45,51)(H2,46,52)(H,53,54)(H,55,56)
InChIKeyAQJUQMXOINRTPY-UHFFFAOYSA-N
XLogP8.48
TPSA196.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.75
LogP ≤ 58.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (CID 155577500) is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3cccc(C(F)(F)F)c13)n2CCn1c(-c2c(C(=O)O)sc3cccc(C(F)(F)F)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is AQJUQMXOINRTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F6N6O6S2/c39-37(40,41)17-3-1-5-23-25(17)27(29(57-23)35(53)54)33-47-19-13-15(31(45)51)7-9-21(19)49(33)11-12-50-22-10-8-16(32(46)52)14-20(22)48-34(50)28-26-18(38(42,43)44)4-2-6-24(26)58-30(28)36(55)56/h1-10,13-14H,11-12H2,(H2,45,51)(H2,46,52)(H,53,54)(H,55,56).
What are the key properties of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 836.75 g/mol, XLogP of 8.48, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-carboxy-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).