3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile

C17H14N2S — CID 45268697

IUPAC3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile
SMILESCc1sc2c(Nc3cccc(C#N)c3)cccc2c1C
InChIInChI=1S/C17H14N2S/c1-11-12(2)20-17-15(11)7-4-8-16(17)19-14-6-3-5-13(9-14)10-18/h3-9,19H,1-2H3
InChIKeyPWJHHWPICJKJDV-UHFFFAOYSA-N
MW278.38 g/mol
LogP5.13
Rot. Bonds2

About 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile

3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile (PubChem CID 45268697) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile
PubChem CID45268697
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile
SMILESCc1sc2c(Nc3cccc(C#N)c3)cccc2c1C
InChIInChI=1S/C17H14N2S/c1-11-12(2)20-17-15(11)7-4-8-16(17)19-14-6-3-5-13(9-14)10-18/h3-9,19H,1-2H3
InChIKeyPWJHHWPICJKJDV-UHFFFAOYSA-N
XLogP5.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.38
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile?
The IUPAC name of 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile (CID 45268697) is 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile?
The canonical SMILES for 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile is Cc1sc2c(Nc3cccc(C#N)c3)cccc2c1C.
What is the InChIKey of 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile?
The InChIKey is PWJHHWPICJKJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c1-11-12(2)20-17-15(11)7-4-8-16(17)19-14-6-3-5-13(9-14)10-18/h3-9,19H,1-2H3.
What are the key properties of 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile?
3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile has a molecular weight of 278.38 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethyl-1-benzothiophen-7-yl)amino]benzonitrile is sourced from PubChem (CID 45268697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).