1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone

C23H20N2O3S — CID 4839003

IUPAC1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
SMILESO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C23H20N2O3S/c26-20-11-10-17(14-21(20)27)22(28)15-29-23-24-18-8-4-5-9-19(18)25(23)13-12-16-6-2-1-3-7-16/h1-11,14,26-27H,12-13,15H2
InChIKeyNDLKOZVRJISFAO-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.67
Rot. Bonds7

About 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone

1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone (PubChem CID 4839003) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
PubChem CID4839003
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone
SMILESO=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1
InChIInChI=1S/C23H20N2O3S/c26-20-11-10-17(14-21(20)27)22(28)15-29-23-24-18-8-4-5-9-19(18)25(23)13-12-16-6-2-1-3-7-16/h1-11,14,26-27H,12-13,15H2
InChIKeyNDLKOZVRJISFAO-UHFFFAOYSA-N
XLogP4.67
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone (CID 4839003) is 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone is O=C(CSc1nc2ccccc2n1CCc1ccccc1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone?
The InChIKey is NDLKOZVRJISFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c26-20-11-10-17(14-21(20)27)22(28)15-29-23-24-18-8-4-5-9-19(18)25(23)13-12-16-6-2-1-3-7-16/h1-11,14,26-27H,12-13,15H2.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone?
1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone has a molecular weight of 404.49 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 4839003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).