3-[5-[amino(hydroxy)methyl]-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

C38H24F6N6O6S2 — CID 176689295

IUPAC3-[5-[amino(hydroxy)methyl]-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/C38H24F6N6O6S2/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/h1-10,13-14,31,51H,11-12,45H2,(H2,46,52)(H,53,54)(H,55,56)
InChIKeyXVILPUFNRWENEF-UHFFFAOYSA-N
MW838.77 g/mol
LogP8.33
Rot. Bonds9

About 3-[5-[amino(hydroxy)methyl]-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-[amino(hydroxy)methyl]-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 176689295) has the molecular formula C38H24F6N6O6S2 and a molecular weight of 838.77 g/mol. Its IUPAC name is 3-[5-[amino(hydroxy)methyl]-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-[amino(hydroxy)methyl]-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 CID176689295
Molecular FormulaC38H24F6N6O6S2
Molecular Weight838.77 g/mol
Exact Mass838.11
IUPAC Name3-[5-[amino(hydroxy)methyl]-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/C38H24F6N6O6S2/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/h1-10,13-14,31,51H,11-12,45H2,(H2,46,52)(H,53,54)(H,55,56)
InChIKeyXVILPUFNRWENEF-UHFFFAOYSA-N
XLogP8.33
TPSA199.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.77
LogP ≤ 58.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[5-[amino(hydroxy)methyl]-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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Related Compounds

US12384801, Example 20.1
CID 155577491
US12384801, Example 2.1
CID 155577544
(2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 90045014
2-[4-(1,3-Benzothiazol-2-yl)cyclohexyl]-1-[[2-(1,1-difluoroethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 145529789
2-[4-(1,3-Benzothiazol-2-yl)cycloheptyl]-1-[[2-(1,1-difluoroethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 145529861
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
Ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-[2-ethoxycarbonyl-4-(trifluoromethyl)-1-benzothiophen-3-yl]benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 155577533
1-Methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 158930703
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
CID 167564872
CID 167564872
US12384801, Example 15.1
CID 155577516
US12384801, Example 1.1
CID 155577539

Frequently Asked Questions

What is the IUPAC name of 3-[5-[amino(hydroxy)methyl]-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-[amino(hydroxy)methyl]-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 176689295) is 3-[5-[amino(hydroxy)methyl]-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-[amino(hydroxy)methyl]-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-[amino(hydroxy)methyl]-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-[amino(hydroxy)methyl]-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 XVILPUFNRWENEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24F6N6O6S2/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/h1-10,13-14,31,51H,11-12,45H2,(H2,46,52)(H,53,54)(H,55,56).
What are the key properties of 3-[5-[amino(hydroxy)methyl]-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-[amino(hydroxy)methyl]-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 838.77 g/mol, XLogP of 8.33, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[amino(hydroxy)methyl]-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 176689295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).