2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile

C14H15NOS — CID 154710167

IUPAC2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile
SMILESCCCCc1sc2ccc(OC)cc2c1C#N
InChIInChI=1S/C14H15NOS/c1-3-4-5-13-12(9-15)11-8-10(16-2)6-7-14(11)17-13/h6-8H,3-5H2,1-2H3
InChIKeyWMPRKJAWHMJBOU-UHFFFAOYSA-N
MW245.35 g/mol
LogP4.12
Rot. Bonds4

About 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile

2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile (PubChem CID 154710167) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile
PubChem CID154710167
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile
SMILESCCCCc1sc2ccc(OC)cc2c1C#N
InChIInChI=1S/C14H15NOS/c1-3-4-5-13-12(9-15)11-8-10(16-2)6-7-14(11)17-13/h6-8H,3-5H2,1-2H3
InChIKeyWMPRKJAWHMJBOU-UHFFFAOYSA-N
XLogP4.12
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile (CID 154710167) is 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile is CCCCc1sc2ccc(OC)cc2c1C#N.
What is the InChIKey of 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile?
The InChIKey is WMPRKJAWHMJBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c1-3-4-5-13-12(9-15)11-8-10(16-2)6-7-14(11)17-13/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile?
2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile has a molecular weight of 245.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methoxy-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 154710167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).