3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid

C36H26N8O8S2 — CID 155577495

IUPAC3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid
SMILESCOc1nccc2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5ccnc(OC)c45)nc4cc(C(N)=O)ccc43)c12
InChIInChI=1S/C36H26N8O8S2/c1-51-33-23-21(7-9-39-33)53-27(35(47)48)25(23)31-41-17-13-15(29(37)45)3-5-19(17)43(31)11-12-44-20-6-4-16(30(38)46)14-18(20)42-32(44)26-24-22(54-28(26)36(49)50)8-10-40-34(24)52-2/h3-10,13-14H,11-12H2,1-2H3,(H2,37,45)(H2,38,46)(H,47,48)(H,49,50)
InChIKeyGCXZDQXCAXZSMK-UHFFFAOYSA-N
MW762.79 g/mol
LogP5.25
Rot. Bonds11

About 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid

3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid (PubChem CID 155577495) has the molecular formula C36H26N8O8S2 and a molecular weight of 762.79 g/mol. Its IUPAC name is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid
PubChem CID155577495
Molecular FormulaC36H26N8O8S2
Molecular Weight762.79 g/mol
Exact Mass762.13
IUPAC Name3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid
SMILESCOc1nccc2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5ccnc(OC)c45)nc4cc(C(N)=O)ccc43)c12
InChIInChI=1S/C36H26N8O8S2/c1-51-33-23-21(7-9-39-33)53-27(35(47)48)25(23)31-41-17-13-15(29(37)45)3-5-19(17)43(31)11-12-44-20-6-4-16(30(38)46)14-18(20)42-32(44)26-24-22(54-28(26)36(49)50)8-10-40-34(24)52-2/h3-10,13-14H,11-12H2,1-2H3,(H2,37,45)(H2,38,46)(H,47,48)(H,49,50)
InChIKeyGCXZDQXCAXZSMK-UHFFFAOYSA-N
XLogP5.25
TPSA240.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.79
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-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-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid?
The IUPAC name of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid (CID 155577495) is 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid is COc1nccc2sc(C(=O)O)c(-c3nc4cc(C(N)=O)ccc4n3CCn3c(-c4c(C(=O)O)sc5ccnc(OC)c45)nc4cc(C(N)=O)ccc43)c12.
What is the InChIKey of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid?
The InChIKey is GCXZDQXCAXZSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N8O8S2/c1-51-33-23-21(7-9-39-33)53-27(35(47)48)25(23)31-41-17-13-15(29(37)45)3-5-19(17)43(31)11-12-44-20-6-4-16(30(38)46)14-18(20)42-32(44)26-24-22(54-28(26)36(49)50)8-10-40-34(24)52-2/h3-10,13-14H,11-12H2,1-2H3,(H2,37,45)(H2,38,46)(H,47,48)(H,49,50).
What are the key properties of 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid?
3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid has a molecular weight of 762.79 g/mol, XLogP of 5.25, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-carboxy-4-methoxythieno[3,2-c]pyridin-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methoxythieno[3,2-c]pyridine-2-carboxylic acid is sourced from PubChem (CID 155577495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).