5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile

C11H8BrNS — CID 130788679

IUPAC5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
SMILESCCc1c(Br)ccc2scc(C#N)c12
InChIInChI=1S/C11H8BrNS/c1-2-8-9(12)3-4-10-11(8)7(5-13)6-14-10/h3-4,6H,2H2,1H3
InChIKeyKOGUSWGDUUVNEH-UHFFFAOYSA-N
MW266.16 g/mol
LogP4.10
Rot. Bonds1

About 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile

5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile (PubChem CID 130788679) has the molecular formula C11H8BrNS and a molecular weight of 266.16 g/mol. Its IUPAC name is 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
PubChem CID130788679
Molecular FormulaC11H8BrNS
Molecular Weight266.16 g/mol
Exact Mass264.96
IUPAC Name5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
SMILESCCc1c(Br)ccc2scc(C#N)c12
InChIInChI=1S/C11H8BrNS/c1-2-8-9(12)3-4-10-11(8)7(5-13)6-14-10/h3-4,6H,2H2,1H3
InChIKeyKOGUSWGDUUVNEH-UHFFFAOYSA-N
XLogP4.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
CID 130820869
5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792722
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923
4,7-dibromo-1-benzothiophene-3-carbonitrile
CID 130953719
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
2-(3-amino-5-bromo-1-benzothiophen-4-yl)acetonitrile
CID 130884967
4-bromo-6-(bromomethyl)-1-benzothiophene-3-carbonitrile
CID 131215700
3-bromo-6-ethyl-1-benzothiophene-5-carbonitrile
CID 131215378
6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229
4-ethyl-1-benzothiophene-5-carbonitrile
CID 130064613
4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
CID 131096826

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile (CID 130788679) is 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile is CCc1c(Br)ccc2scc(C#N)c12.
What is the InChIKey of 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile?
The InChIKey is KOGUSWGDUUVNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNS/c1-2-8-9(12)3-4-10-11(8)7(5-13)6-14-10/h3-4,6H,2H2,1H3.
What are the key properties of 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile?
5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile has a molecular weight of 266.16 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130788679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).