7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile

C11H8ClNS — CID 130971755

IUPAC7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile
SMILESCCc1csc2c(Cl)c(C#N)ccc12
InChIInChI=1S/C11H8ClNS/c1-2-7-6-14-11-9(7)4-3-8(5-13)10(11)12/h3-4,6H,2H2,1H3
InChIKeyAUDBHBPHBBZBEB-UHFFFAOYSA-N
MW221.71 g/mol
LogP3.99
Rot. Bonds1

About 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile

7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile (PubChem CID 130971755) has the molecular formula C11H8ClNS and a molecular weight of 221.71 g/mol. Its IUPAC name is 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile
PubChem CID130971755
Molecular FormulaC11H8ClNS
Molecular Weight221.71 g/mol
Exact Mass221.01
IUPAC Name7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile
SMILESCCc1csc2c(Cl)c(C#N)ccc12
InChIInChI=1S/C11H8ClNS/c1-2-7-6-14-11-9(7)4-3-8(5-13)10(11)12/h3-4,6H,2H2,1H3
InChIKeyAUDBHBPHBBZBEB-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 131145943
3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile
CID 131080417
2-(6,7-dichloro-1-benzothiophen-3-yl)acetonitrile
CID 130883941
7-chloro-6-ethyl-3-methyl-1-benzothiophene
CID 91881894
7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile
CID 131080388
6-bromo-3-ethyl-1-benzothiophene-5-carbonitrile
CID 131119229
3-ethyl-6-fluoro-7-methylsulfanyl-1-benzothiophene
CID 131076578
3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
CID 131218775
ethyl 2-chloro-3-cyano-6-ethylbenzoate
CID 134650863
7-chloro-3-(chloromethyl)-6-methoxy-1-benzothiophene
CID 131029505
6-chloro-7-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792406
7-chloro-3-ethyl-5-fluoro-1-benzothiophene
CID 130805932

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile (CID 130971755) is 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile is CCc1csc2c(Cl)c(C#N)ccc12.
What is the InChIKey of 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile?
The InChIKey is AUDBHBPHBBZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNS/c1-2-7-6-14-11-9(7)4-3-8(5-13)10(11)12/h3-4,6H,2H2,1H3.
What are the key properties of 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile?
7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile has a molecular weight of 221.71 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130971755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).