4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol

C24H28N2O3S2 — CID 68683957

IUPAC4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol
SMILESCC(C)O.Cc1cccc2scc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12
InChIInChI=1S/C21H20N2O2S2.C3H8O/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25;1-3(2)4/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25);3-4H,1-2H3
InChIKeyFGDNOOAJTTWUGY-UHFFFAOYSA-N
MW456.63 g/mol
LogP5.95
Rot. Bonds7

About 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol

4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol (PubChem CID 68683957) has the molecular formula C24H28N2O3S2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol.

Molecular Properties

Compound Name4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol
PubChem CID68683957
Molecular FormulaC24H28N2O3S2
Molecular Weight456.63 g/mol
Exact Mass456.15
IUPAC Name4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol
SMILESCC(C)O.Cc1cccc2scc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12
InChIInChI=1S/C21H20N2O2S2.C3H8O/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25;1-3(2)4/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25);3-4H,1-2H3
InChIKeyFGDNOOAJTTWUGY-UHFFFAOYSA-N
XLogP5.95
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(1-benzothiophen-3-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
CID 11523799
4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid
CID 58803156
(2S)-2-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]propanoic acid
CID 59497444
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
3-[3-[(4-methyl-1-benzothiophen-3-yl)methyl]-2-oxobenzimidazol-1-yl]octanoic acid
CID 25126550
4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;ethyl 4-(1H-benzimidazol-2-ylsulfanyl)butanoate;3-ethyl-1,4-dimethylindole;ethyl 4-[1-[(3,7-dimethyl-3H-isoindol-1-yl)methyl]benzimidazol-2-yl]sulfanylbutanoate
CID 162093048
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid
CID 42725662
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol?
The IUPAC name of 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol (CID 68683957) is 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol.
What is the SMILES notation for 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol?
The canonical SMILES for 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol is CC(C)O.Cc1cccc2scc(Cn3c(SCCCC(=O)O)nc4ccccc43)c12.
What is the InChIKey of 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol?
The InChIKey is FGDNOOAJTTWUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2.C3H8O/c1-14-6-4-9-18-20(14)15(13-27-18)12-23-17-8-3-2-7-16(17)22-21(23)26-11-5-10-19(24)25;1-3(2)4/h2-4,6-9,13H,5,10-12H2,1H3,(H,24,25);3-4H,1-2H3.
What are the key properties of 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol?
4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol has a molecular weight of 456.63 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methyl-1-benzothiophen-3-yl)methyl]benzimidazol-2-yl]sulfanylbutanoic acid;propan-2-ol is sourced from PubChem (CID 68683957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).