2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid

C21H23IN2O3S — CID 69316559

IUPAC2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1c(SCCOc2ccccc2)nc2ccc(I)cc21
InChIInChI=1S/C21H23IN2O3S/c1-21(2,3)18(19(25)26)24-17-13-14(22)9-10-16(17)23-20(24)28-12-11-27-15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,25,26)
InChIKeyNIPOCUXXBWLCTR-UHFFFAOYSA-N
MW510.40 g/mol
LogP5.48
Rot. Bonds7

About 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid

2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid (PubChem CID 69316559) has the molecular formula C21H23IN2O3S and a molecular weight of 510.40 g/mol. Its IUPAC name is 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid
PubChem CID69316559
Molecular FormulaC21H23IN2O3S
Molecular Weight510.40 g/mol
Exact Mass510.05
IUPAC Name2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)n1c(SCCOc2ccccc2)nc2ccc(I)cc21
InChIInChI=1S/C21H23IN2O3S/c1-21(2,3)18(19(25)26)24-17-13-14(22)9-10-16(17)23-20(24)28-12-11-27-15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,25,26)
InChIKeyNIPOCUXXBWLCTR-UHFFFAOYSA-N
XLogP5.48
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-[2-(4-phenoxybutylsulfanyl)benzimidazol-1-yl]butanoic acid
CID 69319677
2-[2-(4-ethoxy-4-oxobutyl)sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69316806
3,3-dimethyl-2-[2-[2-(phenylcarbamoylamino)ethylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314945
3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
CID 46270284
3,3-dimethyl-2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69314076
2-[2-[3-[(2-cyclopropyl-2-phenylacetyl)amino]propylsulfanyl]benzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69315670
3,3-dimethyl-2-[2-[3-(N-(2-phenylacetyl)anilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69319601
(3R)-3-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
CID 92727560
3,3-dimethyl-2-[2-[3-(3-phenyl-N-propanoylanilino)propylsulfanyl]benzimidazol-1-yl]butanoic acid
CID 69470003
2-[2-[5-(N-butylanilino)-5-oxopentyl]sulfanylbenzimidazol-1-yl]-3,3-dimethylbutanoic acid
CID 69318680
3-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]propane-1,2-diol
CID 2772502
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876

Frequently Asked Questions

What is the IUPAC name of 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid (CID 69316559) is 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)n1c(SCCOc2ccccc2)nc2ccc(I)cc21.
What is the InChIKey of 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
The InChIKey is NIPOCUXXBWLCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN2O3S/c1-21(2,3)18(19(25)26)24-17-13-14(22)9-10-16(17)23-20(24)28-12-11-27-15-7-5-4-6-8-15/h4-10,13,18H,11-12H2,1-3H3,(H,25,26).
What are the key properties of 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid?
2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid has a molecular weight of 510.40 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-iodo-2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 69316559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).