4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid

C20H18N2O2S2 — CID 11523799

IUPAC4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nc2ccccc2n1Cc1csc2ccccc12
InChIInChI=1S/C20H18N2O2S2/c23-19(24)10-5-11-25-20-21-16-7-2-3-8-17(16)22(20)12-14-13-26-18-9-4-1-6-15(14)18/h1-4,6-9,13H,5,10-12H2,(H,23,24)
InChIKeySGSACTGUEMCZEO-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.26
Rot. Bonds7

About 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid

4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid (PubChem CID 11523799) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
PubChem CID11523799
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Name4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
SMILESO=C(O)CCCSc1nc2ccccc2n1Cc1csc2ccccc12
InChIInChI=1S/C20H18N2O2S2/c23-19(24)10-5-11-25-20-21-16-7-2-3-8-17(16)22(20)12-14-13-26-18-9-4-1-6-15(14)18/h1-4,6-9,13H,5,10-12H2,(H,23,24)
InChIKeySGSACTGUEMCZEO-UHFFFAOYSA-N
XLogP5.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol
CID 68683957
4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid
CID 58803156
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]sulfanylacetamide
CID 817609
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid
CID 63737907
2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315494
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 65172636

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid (CID 11523799) is 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid is O=C(O)CCCSc1nc2ccccc2n1Cc1csc2ccccc12.
What is the InChIKey of 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid?
The InChIKey is SGSACTGUEMCZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c23-19(24)10-5-11-25-20-21-16-7-2-3-8-17(16)22(20)12-14-13-26-18-9-4-1-6-15(14)18/h1-4,6-9,13H,5,10-12H2,(H,23,24).
What are the key properties of 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid?
4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid has a molecular weight of 382.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 11523799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).