4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile

C10H7NO2S — CID 130805967

IUPAC4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(O)c2c(C#N)csc12
InChIInChI=1S/C10H7NO2S/c1-13-8-3-2-7(12)9-6(4-11)5-14-10(8)9/h2-3,5,12H,1H3
InChIKeyKLVHDKQETAZKDQ-UHFFFAOYSA-N
MW205.24 g/mol
LogP2.49
Rot. Bonds1

About 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile

4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile (PubChem CID 130805967) has the molecular formula C10H7NO2S and a molecular weight of 205.24 g/mol. Its IUPAC name is 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile
PubChem CID130805967
Molecular FormulaC10H7NO2S
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(O)c2c(C#N)csc12
InChIInChI=1S/C10H7NO2S/c1-13-8-3-2-7(12)9-6(4-11)5-14-10(8)9/h2-3,5,12H,1H3
InChIKeyKLVHDKQETAZKDQ-UHFFFAOYSA-N
XLogP2.49
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-6-methoxy-1-benzothiophene-3-carbonitrile
CID 130839755
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
4-methoxy-1-benzothiophene-7-carbonitrile
CID 68709277
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
3-fluoro-7-methoxy-4-methyl-1-benzothiophene
CID 130883958
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
4,7-dibromo-1-benzothiophene-3-carbonitrile
CID 130953719
7-amino-4-methyl-1-benzothiophene-3-carbonitrile
CID 130914465
4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile
CID 130884910
7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805969
4-fluoro-7-methoxy-1-benzothiophen-3-amine
CID 130866136
4-methoxy-1-benzothiophen-7-ol
CID 119095255

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile?
The IUPAC name of 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile (CID 130805967) is 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile is COc1ccc(O)c2c(C#N)csc12.
What is the InChIKey of 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile?
The InChIKey is KLVHDKQETAZKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S/c1-13-8-3-2-7(12)9-6(4-11)5-14-10(8)9/h2-3,5,12H,1H3.
What are the key properties of 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile?
4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile has a molecular weight of 205.24 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-methoxy-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130805967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).