2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid

C13H9IN2O2S2 — CID 66352612

IUPAC2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(I)ccc2n1-c1ccsc1
InChIInChI=1S/C13H9IN2O2S2/c14-8-1-2-11-10(5-8)15-13(20-7-12(17)18)16(11)9-3-4-19-6-9/h1-6H,7H2,(H,17,18)
InChIKeyRUJRMUDVJTYFPY-UHFFFAOYSA-N
MW416.27 g/mol
LogP3.87
Rot. Bonds4

About 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid

2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 66352612) has the molecular formula C13H9IN2O2S2 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID66352612
Molecular FormulaC13H9IN2O2S2
Molecular Weight416.27 g/mol
Exact Mass415.92
IUPAC Name2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(I)ccc2n1-c1ccsc1
InChIInChI=1S/C13H9IN2O2S2/c14-8-1-2-11-10(5-8)15-13(20-7-12(17)18)16(11)9-3-4-19-6-9/h1-6H,7H2,(H,17,18)
InChIKeyRUJRMUDVJTYFPY-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66352164
2-(5-fluoro-6-methyl-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592583
2-[5-iodo-1-(1-methylpyrazol-4-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 79781379
2-(4-fluoro-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 66351948
2-(2-chloroethyl)-5-iodo-1-thiophen-3-ylbenzimidazole
CID 66351083
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-(1-cyclohexyl-5-iodobenzimidazol-2-yl)sulfanylacetic acid
CID 66080161
2-[1-(4-iodophenyl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79271520
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66080383
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[1-[3-(dimethylamino)propyl]-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66079960

Frequently Asked Questions

What is the IUPAC name of 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid (CID 66352612) is 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid is O=C(O)CSc1nc2cc(I)ccc2n1-c1ccsc1.
What is the InChIKey of 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is RUJRMUDVJTYFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2O2S2/c14-8-1-2-11-10(5-8)15-13(20-7-12(17)18)16(11)9-3-4-19-6-9/h1-6H,7H2,(H,17,18).
What are the key properties of 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid?
2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 416.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodo-1-thiophen-3-ylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 66352612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).