2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol

C21H15NOS — CID 3582254

IUPAC2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol
SMILESOc1c(/C(=N/c2ccccc2)c2ccccc2)sc2ccccc12
InChIInChI=1S/C21H15NOS/c23-20-17-13-7-8-14-18(17)24-21(20)19(15-9-3-1-4-10-15)22-16-11-5-2-6-12-16/h1-14,23H/b22-19+
InChIKeyARXIXCWMABSHJN-ZBJSNUHESA-N
MW329.42 g/mol
LogP5.78
Rot. Bonds3

About 2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol

2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol (PubChem CID 3582254) has the molecular formula C21H15NOS and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol
PubChem CID3582254
Molecular FormulaC21H15NOS
Molecular Weight329.42 g/mol
Exact Mass329.09
IUPAC Name2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol
SMILESOc1c(/C(=N/c2ccccc2)c2ccccc2)sc2ccccc12
InChIInChI=1S/C21H15NOS/c23-20-17-13-7-8-14-18(17)24-21(20)19(15-9-3-1-4-10-15)22-16-11-5-2-6-12-16/h1-14,23H/b22-19+
InChIKeyARXIXCWMABSHJN-ZBJSNUHESA-N
XLogP5.78
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol?
The IUPAC name of 2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol (CID 3582254) is 2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol.
What is the SMILES notation for 2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol?
The canonical SMILES for 2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol is Oc1c(/C(=N/c2ccccc2)c2ccccc2)sc2ccccc12.
What is the InChIKey of 2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol?
The InChIKey is ARXIXCWMABSHJN-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H15NOS/c23-20-17-13-7-8-14-18(17)24-21(20)19(15-9-3-1-4-10-15)22-16-11-5-2-6-12-16/h1-14,23H/b22-19+.
What are the key properties of 2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol?
2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol has a molecular weight of 329.42 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C,N-diphenylcarbonimidoyl)-1-benzothiophen-3-ol is sourced from PubChem (CID 3582254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).