3-amino-1-benzothiophene-4,7-dicarbonitrile

C10H5N3S — CID 130817005

IUPAC3-amino-1-benzothiophene-4,7-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c(N)csc12
InChIInChI=1S/C10H5N3S/c11-3-6-1-2-7(4-12)10-9(6)8(13)5-14-10/h1-2,5H,13H2
InChIKeyRIWDSIYYZQWNFN-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.23
Rot. Bonds

About 3-amino-1-benzothiophene-4,7-dicarbonitrile

3-amino-1-benzothiophene-4,7-dicarbonitrile (PubChem CID 130817005) has the molecular formula C10H5N3S and a molecular weight of 199.24 g/mol. Its IUPAC name is 3-amino-1-benzothiophene-4,7-dicarbonitrile.

Molecular Properties

Compound Name3-amino-1-benzothiophene-4,7-dicarbonitrile
PubChem CID130817005
Molecular FormulaC10H5N3S
Molecular Weight199.24 g/mol
Exact Mass199.02
IUPAC Name3-amino-1-benzothiophene-4,7-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c(N)csc12
InChIInChI=1S/C10H5N3S/c11-3-6-1-2-7(4-12)10-9(6)8(13)5-14-10/h1-2,5H,13H2
InChIKeyRIWDSIYYZQWNFN-UHFFFAOYSA-N
XLogP2.23
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
4-amino-3-methyl-1-benzothiophene-7-carbonitrile
CID 131119383
4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile
CID 130884910
3-amino-7-methyl-1-benzothiophene-6-carbonitrile
CID 130803323
7-amino-4-methyl-1-benzothiophene-3-carbonitrile
CID 130914465
4-fluoro-3-methyl-1-benzothiophene-7-carbonitrile
CID 131058049
3,6-diamino-1-benzothiophene-4-carbonitrile
CID 131169584
4-aminothiophene-3-carbonitrile
CID 14618477
3-chloro-4-formyl-1-benzothiophene-7-carbonitrile
CID 131031217
4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
CID 131033923
7-amino-3-(hydroxymethyl)-1-benzothiophene-6-carbonitrile
CID 131080388
3-amino-5-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 131033904

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-benzothiophene-4,7-dicarbonitrile?
The IUPAC name of 3-amino-1-benzothiophene-4,7-dicarbonitrile (CID 130817005) is 3-amino-1-benzothiophene-4,7-dicarbonitrile.
What is the SMILES notation for 3-amino-1-benzothiophene-4,7-dicarbonitrile?
The canonical SMILES for 3-amino-1-benzothiophene-4,7-dicarbonitrile is N#Cc1ccc(C#N)c2c(N)csc12.
What is the InChIKey of 3-amino-1-benzothiophene-4,7-dicarbonitrile?
The InChIKey is RIWDSIYYZQWNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3S/c11-3-6-1-2-7(4-12)10-9(6)8(13)5-14-10/h1-2,5H,13H2.
What are the key properties of 3-amino-1-benzothiophene-4,7-dicarbonitrile?
3-amino-1-benzothiophene-4,7-dicarbonitrile has a molecular weight of 199.24 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-benzothiophene-4,7-dicarbonitrile is sourced from PubChem (CID 130817005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).