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

C14H15NO2S — CID 102585380

IUPAC2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile
SMILESCCCCOc1sc2ccc(OC)cc2c1C#N
InChIInChI=1S/C14H15NO2S/c1-3-4-7-17-14-12(9-15)11-8-10(16-2)5-6-13(11)18-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNYJPYRHDPAUIKA-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.96
Rot. Bonds5

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

2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile (PubChem CID 102585380) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile
PubChem CID102585380
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile
SMILESCCCCOc1sc2ccc(OC)cc2c1C#N
InChIInChI=1S/C14H15NO2S/c1-3-4-7-17-14-12(9-15)11-8-10(16-2)5-6-13(11)18-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyNYJPYRHDPAUIKA-UHFFFAOYSA-N
XLogP3.96
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-8-methoxydibenzothiophene
CID 172565133
2,8-dipentoxydibenzothiophene
CID 141427401
3-amino-5-methoxy-1-benzothiophene-2-carbonitrile
CID 83819711
3-bromo-2,5-dimethoxy-1-benzothiophene
CID 130866034
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
3-[butyl(propyl)amino]-6-methoxyquinoline-4-carbonitrile
CID 176958580
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
CID 84750761
7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651531
2-ethyl-5-methoxy-1H-indole-3-carbonitrile
CID 84669470
2-amino-4-butoxythiophene-3-carbonitrile
CID 102447325
5-methoxy-2,3-dimethyl-1-benzothiophene
CID 58777526
N-(2-butoxyphenyl)-3-chloro-5-methoxy-1-benzothiophene-2-carboxamide
CID 19225604

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile (CID 102585380) is 2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile is CCCCOc1sc2ccc(OC)cc2c1C#N.
What is the InChIKey of 2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile?
The InChIKey is NYJPYRHDPAUIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-3-4-7-17-14-12(9-15)11-8-10(16-2)5-6-13(11)18-14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile?
2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile has a molecular weight of 261.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-5-methoxy-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 102585380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).