4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid

C36H20Br2F2N6O6S2 — CID 155577491

IUPAC4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3c(F)ccc(Br)c13)n2CCn1c(-c2c(C(=O)O)sc3c(F)ccc(Br)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H20Br2F2N6O6S2/c37-15-3-5-17(39)27-23(15)25(29(53-27)35(49)50)33-43-19-11-13(31(41)47)1-7-21(19)45(33)9-10-46-22-8-2-14(32(42)48)12-20(22)44-34(46)26-24-16(38)4-6-18(40)28(24)54-30(26)36(51)52/h1-8,11-12H,9-10H2,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52)
InChIKeyKOWAPJIEHMRURL-UHFFFAOYSA-N
MW894.53 g/mol
LogP8.25
Rot. Bonds9

About 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid

4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577491) has the molecular formula C36H20Br2F2N6O6S2 and a molecular weight of 894.53 g/mol. Its IUPAC name is 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID155577491
Molecular FormulaC36H20Br2F2N6O6S2
Molecular Weight894.53 g/mol
Exact Mass891.92
IUPAC Name4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3c(F)ccc(Br)c13)n2CCn1c(-c2c(C(=O)O)sc3c(F)ccc(Br)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H20Br2F2N6O6S2/c37-15-3-5-17(39)27-23(15)25(29(53-27)35(49)50)33-43-19-11-13(31(41)47)1-7-21(19)45(33)9-10-46-22-8-2-14(32(42)48)12-20(22)44-34(46)26-24-16(38)4-6-18(40)28(24)54-30(26)36(51)52/h1-8,11-12H,9-10H2,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52)
InChIKeyKOWAPJIEHMRURL-UHFFFAOYSA-N
XLogP8.25
TPSA196.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.53
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid (CID 155577491) is 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3c(F)ccc(Br)c13)n2CCn1c(-c2c(C(=O)O)sc3c(F)ccc(Br)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is KOWAPJIEHMRURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20Br2F2N6O6S2/c37-15-3-5-17(39)27-23(15)25(29(53-27)35(49)50)33-43-19-11-13(31(41)47)1-7-21(19)45(33)9-10-46-22-8-2-14(32(42)48)12-20(22)44-34(46)26-24-16(38)4-6-18(40)28(24)54-30(26)36(51)52/h1-8,11-12H,9-10H2,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52).
What are the key properties of 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid?
4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 894.53 g/mol, XLogP of 8.25, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-[2-[2-(4-bromo-2-carboxy-7-fluoro-1-benzothiophen-3-yl)-5-carbamoylbenzimidazol-1-yl]ethyl]-5-carbamoylbenzimidazol-2-yl]-7-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).