5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile

C17H13NOS — CID 131986399

IUPAC5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile
SMILESCc1ccccc1-c1c(C#N)sc2ccc(CO)cc12
InChIInChI=1S/C17H13NOS/c1-11-4-2-3-5-13(11)17-14-8-12(10-19)6-7-15(14)20-16(17)9-18/h2-8,19H,10H2,1H3
InChIKeyKTZQXDCDDOQYEO-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.24
Rot. Bonds2

About 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile

5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile (PubChem CID 131986399) has the molecular formula C17H13NOS and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile
PubChem CID131986399
Molecular FormulaC17H13NOS
Molecular Weight279.36 g/mol
Exact Mass279.07
IUPAC Name5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile
SMILESCc1ccccc1-c1c(C#N)sc2ccc(CO)cc12
InChIInChI=1S/C17H13NOS/c1-11-4-2-3-5-13(11)17-14-8-12(10-19)6-7-15(14)20-16(17)9-18/h2-8,19H,10H2,1H3
InChIKeyKTZQXDCDDOQYEO-UHFFFAOYSA-N
XLogP4.24
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile (CID 131986399) is 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile is Cc1ccccc1-c1c(C#N)sc2ccc(CO)cc12.
What is the InChIKey of 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile?
The InChIKey is KTZQXDCDDOQYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NOS/c1-11-4-2-3-5-13(11)17-14-8-12(10-19)6-7-15(14)20-16(17)9-18/h2-8,19H,10H2,1H3.
What are the key properties of 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile?
5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile has a molecular weight of 279.36 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3-(2-methylphenyl)-1-benzothiophene-2-carbonitrile is sourced from PubChem (CID 131986399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).