3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid

C36H20Cl2F2N6O6S2 — CID 155577544

IUPAC3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3c(F)ccc(Cl)c13)n2CCn1c(-c2c(C(=O)O)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H20Cl2F2N6O6S2/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)
InChIKeyQXYZQVXRBLJPEC-UHFFFAOYSA-N
MW805.63 g/mol
LogP8.03
Rot. Bonds9

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

3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 155577544) has the molecular formula C36H20Cl2F2N6O6S2 and a molecular weight of 805.63 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID155577544
Molecular FormulaC36H20Cl2F2N6O6S2
Molecular Weight805.63 g/mol
Exact Mass804.02
IUPAC Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid
SMILESNC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3c(F)ccc(Cl)c13)n2CCn1c(-c2c(C(=O)O)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21
InChIInChI=1S/C36H20Cl2F2N6O6S2/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)
InChIKeyQXYZQVXRBLJPEC-UHFFFAOYSA-N
XLogP8.03
TPSA196.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.63
LogP ≤ 58.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-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-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-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 155577544) is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid is NC(=O)c1ccc2c(c1)nc(-c1c(C(=O)O)sc3c(F)ccc(Cl)c13)n2CCn1c(-c2c(C(=O)O)sc3c(F)ccc(Cl)c23)nc2cc(C(N)=O)ccc21.
What is the InChIKey of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is QXYZQVXRBLJPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20Cl2F2N6O6S2/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 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid?
3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 805.63 g/mol, XLogP of 8.03, 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-chloro-7-fluoro-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-chloro-7-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).