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

C12H11NS — CID 131080417

IUPAC3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile
SMILESCCc1csc2c(C#N)c(C)ccc12
InChIInChI=1S/C12H11NS/c1-3-9-7-14-12-10(9)5-4-8(2)11(12)6-13/h4-5,7H,3H2,1-2H3
InChIKeyYPEFHUAJKCJFAW-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.64
Rot. Bonds1

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

3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile (PubChem CID 131080417) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile
PubChem CID131080417
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile
SMILESCCc1csc2c(C#N)c(C)ccc12
InChIInChI=1S/C12H11NS/c1-3-9-7-14-12-10(9)5-4-8(2)11(12)6-13/h4-5,7H,3H2,1-2H3
InChIKeyYPEFHUAJKCJFAW-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-3-ethyl-1-benzothiophene-6-carbonitrile
CID 130971755
(7-ethyl-6-methyl-1-benzothiophen-3-yl)methanol
CID 131196624
3-(bromomethyl)-7-ethyl-6-methyl-1-benzothiophene
CID 131053455
3-ethyl-6-fluoro-7-methylsulfanyl-1-benzothiophene
CID 131076578
3-ethyl-7-fluoro-1-benzothiophene-6-carbaldehyde
CID 131218775
3-ethyl-5-fluoro-7-methyl-1-benzothiophene
CID 131060314
7-chloro-6-ethyl-3-methyl-1-benzothiophene
CID 91881894
3-ethyl-5-fluoro-1-benzothiophene-4-carbonitrile
CID 130951900
7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile
CID 131080388
3-ethyl-6-methyl-1-benzothiophene
CID 142026591
2-cyano-3-ethyl-6-methylbenzenesulfonyl chloride
CID 131371747
3-methoxy-5-methyl-1-benzothiophene-4-carbonitrile
CID 131197251

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile (CID 131080417) is 3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile is CCc1csc2c(C#N)c(C)ccc12.
What is the InChIKey of 3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile?
The InChIKey is YPEFHUAJKCJFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-3-9-7-14-12-10(9)5-4-8(2)11(12)6-13/h4-5,7H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile?
3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile has a molecular weight of 201.29 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131080417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).