2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol

C17H15NO2S — CID 930479

IUPAC2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol
SMILESCOc1ccc(/N=C(\C)c2sc3ccccc3c2O)cc1
InChIInChI=1S/C17H15NO2S/c1-11(18-12-7-9-13(20-2)10-8-12)17-16(19)14-5-3-4-6-15(14)21-17/h3-10,19H,1-2H3/b18-11+
InChIKeyJQNSVUIKOBFNPM-WOJGMQOQSA-N
MW297.38 g/mol
LogP4.76
Rot. Bonds3

About 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol

2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol (PubChem CID 930479) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol
PubChem CID930479
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol
SMILESCOc1ccc(/N=C(\C)c2sc3ccccc3c2O)cc1
InChIInChI=1S/C17H15NO2S/c1-11(18-12-7-9-13(20-2)10-8-12)17-16(19)14-5-3-4-6-15(14)21-17/h3-10,19H,1-2H3/b18-11+
InChIKeyJQNSVUIKOBFNPM-WOJGMQOQSA-N
XLogP4.76
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol (CID 930479) is 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol is COc1ccc(/N=C(\C)c2sc3ccccc3c2O)cc1.
What is the InChIKey of 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
The InChIKey is JQNSVUIKOBFNPM-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-11(18-12-7-9-13(20-2)10-8-12)17-16(19)14-5-3-4-6-15(14)21-17/h3-10,19H,1-2H3/b18-11+.
What are the key properties of 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol has a molecular weight of 297.38 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 930479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).