7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile

C11H9NOS — CID 130961053

IUPAC7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile
SMILESCc1cc(CO)c2sccc2c1C#N
InChIInChI=1S/C11H9NOS/c1-7-4-8(6-13)11-9(2-3-14-11)10(7)5-12/h2-4,13H,6H2,1H3
InChIKeySAUZCEQXFHRLSZ-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.57
Rot. Bonds1

About 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile

7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile (PubChem CID 130961053) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile
PubChem CID130961053
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile
SMILESCc1cc(CO)c2sccc2c1C#N
InChIInChI=1S/C11H9NOS/c1-7-4-8(6-13)11-9(2-3-14-11)10(7)5-12/h2-4,13H,6H2,1H3
InChIKeySAUZCEQXFHRLSZ-UHFFFAOYSA-N
XLogP2.57
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 131059874
6-chloro-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130884788
7-(hydroxymethyl)-1-benzothiophene-4-carbonitrile
CID 162352285
(4-amino-7-methyl-1-benzothiophen-5-yl)methanol
CID 130956430
(5-fluoro-4-methyl-1-benzothiophen-7-yl)methanol
CID 130987115
(7-ethyl-6-methyl-1-benzothiophen-4-yl)methanol
CID 131002417
7-(hydroxymethyl)-4-sulfanyl-1-benzothiophen-5-ol
CID 131196046
(5-bromo-4-ethyl-1-benzothiophen-7-yl)methanol
CID 131146100
7-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
CID 131053969
5-amino-7-hydroxy-1-benzothiophene-4-carbonitrile
CID 131080368
5-hydroxy-7-sulfanyl-1-benzothiophene-4-carbonitrile
CID 130805806
(4-methyl-7-sulfanyl-1-benzothiophen-5-yl)methanol
CID 130899140

Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile?
The IUPAC name of 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile (CID 130961053) is 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile is Cc1cc(CO)c2sccc2c1C#N.
What is the InChIKey of 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile?
The InChIKey is SAUZCEQXFHRLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c1-7-4-8(6-13)11-9(2-3-14-11)10(7)5-12/h2-4,13H,6H2,1H3.
What are the key properties of 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile?
7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile has a molecular weight of 203.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-5-methyl-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130961053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).