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

C38H26F2N6O8S2 — CID 155577573

IUPAC3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5c(F)ccc(OC)c45)nc4cc(C(N)=O)ccc43)c12
InChIInChI=1S/C38H26F2N6O8S2/c1-53-23-9-5-17(39)29-25(23)27(31(55-29)37(49)50)35-43-19-13-15(33(41)47)3-7-21(19)45(35)11-12-46-22-8-4-16(34(42)48)14-20(22)44-36(46)28-26-24(54-2)10-6-18(40)30(26)56-32(28)38(51)52/h3-10,13-14H,11-12H2,1-2H3,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52)
InChIKeyNHLWVIAOIPHRRY-UHFFFAOYSA-N
MW796.79 g/mol
LogP6.74
Rot. Bonds11

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

3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid (PubChem CID 155577573) has the molecular formula C38H26F2N6O8S2 and a molecular weight of 796.79 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid
PubChem CID155577573
Molecular FormulaC38H26F2N6O8S2
Molecular Weight796.79 g/mol
Exact Mass796.12
IUPAC Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid
SMILESCOc1ccc(F)c2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5c(F)ccc(OC)c45)nc4cc(C(N)=O)ccc43)c12
InChIInChI=1S/C38H26F2N6O8S2/c1-53-23-9-5-17(39)29-25(23)27(31(55-29)37(49)50)35-43-19-13-15(33(41)47)3-7-21(19)45(35)11-12-46-22-8-4-16(34(42)48)14-20(22)44-36(46)28-26-24(54-2)10-6-18(40)30(26)56-32(28)38(51)52/h3-10,13-14H,11-12H2,1-2H3,(H2,41,47)(H2,42,48)(H,49,50)(H,51,52)
InChIKeyNHLWVIAOIPHRRY-UHFFFAOYSA-N
XLogP6.74
TPSA214.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.79
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-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 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid (CID 155577573) is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid is COc1ccc(F)c2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5c(F)ccc(OC)c45)nc4cc(C(N)=O)ccc43)c12.
What is the InChIKey of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is NHLWVIAOIPHRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F2N6O8S2/c1-53-23-9-5-17(39)29-25(23)27(31(55-29)37(49)50)35-43-19-13-15(33(41)47)3-7-21(19)45(35)11-12-46-22-8-4-16(34(42)48)14-20(22)44-36(46)28-26-24(54-2)10-6-18(40)30(26)56-32(28)38(51)52/h3-10,13-14H,11-12H2,1-2H3,(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-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid?
3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 796.79 g/mol, XLogP of 6.74, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-7-fluoro-4-methoxy-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-7-fluoro-4-methoxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 155577573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).