1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

C16H14N2O4S — CID 2228665

IUPAC1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C16H14N2O4S/c1-22-10-3-4-11-12(7-10)18-16(17-11)23-8-15(21)9-2-5-13(19)14(20)6-9/h2-7,19-20H,8H2,1H3,(H,17,18)
InChIKeyAPROZIDTZCKCHQ-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.96
Rot. Bonds5

About 1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 2228665) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID2228665
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCOc1ccc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C16H14N2O4S/c1-22-10-3-4-11-12(7-10)18-16(17-11)23-8-15(21)9-2-5-13(19)14(20)6-9/h2-7,19-20H,8H2,1H3,(H,17,18)
InChIKeyAPROZIDTZCKCHQ-UHFFFAOYSA-N
XLogP2.96
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.96
H-Bond Donors ≤ 53
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-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 2228665) is 1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is COc1ccc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c2c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is APROZIDTZCKCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-22-10-3-4-11-12(7-10)18-16(17-11)23-8-15(21)9-2-5-13(19)14(20)6-9/h2-7,19-20H,8H2,1H3,(H,17,18).
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 330.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2228665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).