4-amino-3-methyl-1-benzothiophene-7-carbonitrile

C10H8N2S — CID 131119383

IUPAC4-amino-3-methyl-1-benzothiophene-7-carbonitrile
SMILESCc1csc2c(C#N)ccc(N)c12
InChIInChI=1S/C10H8N2S/c1-6-5-13-10-7(4-11)2-3-8(12)9(6)10/h2-3,5H,12H2,1H3
InChIKeyVMRYSXVXYGEVDZ-UHFFFAOYSA-N
MW188.25 g/mol
LogP2.66
Rot. Bonds

About 4-amino-3-methyl-1-benzothiophene-7-carbonitrile

4-amino-3-methyl-1-benzothiophene-7-carbonitrile (PubChem CID 131119383) has the molecular formula C10H8N2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-amino-3-methyl-1-benzothiophene-7-carbonitrile.

Molecular Properties

Compound Name4-amino-3-methyl-1-benzothiophene-7-carbonitrile
PubChem CID131119383
Molecular FormulaC10H8N2S
Molecular Weight188.25 g/mol
Exact Mass188.04
IUPAC Name4-amino-3-methyl-1-benzothiophene-7-carbonitrile
SMILESCc1csc2c(C#N)ccc(N)c12
InChIInChI=1S/C10H8N2S/c1-6-5-13-10-7(4-11)2-3-8(12)9(6)10/h2-3,5H,12H2,1H3
InChIKeyVMRYSXVXYGEVDZ-UHFFFAOYSA-N
XLogP2.66
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-hydroxy-1-benzothiophene-7-carbonitrile
CID 130884910
4-fluoro-3-methyl-1-benzothiophene-7-carbonitrile
CID 131058049
3-amino-1-benzothiophene-4,7-dicarbonitrile
CID 130817005
7-amino-4-methyl-1-benzothiophene-3-carbonitrile
CID 130914465
3-amino-7-methyl-1-benzothiophene-6-carbonitrile
CID 130803323
5-amino-3-methyl-1-benzothiophene-4-carbonitrile
CID 130961168
3-amino-4-(hydroxymethyl)-1-benzothiophene-7-carbonitrile
CID 130839642
3-methylthieno[3,2-b]pyridine-7-carbonitrile
CID 135392199
2-(3-amino-4-methyl-1-benzothiophen-7-yl)acetonitrile
CID 130855181
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805969
4-amino-2-sulfanyl-1-benzothiophene-7-carbonitrile
CID 131033923

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-1-benzothiophene-7-carbonitrile?
The IUPAC name of 4-amino-3-methyl-1-benzothiophene-7-carbonitrile (CID 131119383) is 4-amino-3-methyl-1-benzothiophene-7-carbonitrile.
What is the SMILES notation for 4-amino-3-methyl-1-benzothiophene-7-carbonitrile?
The canonical SMILES for 4-amino-3-methyl-1-benzothiophene-7-carbonitrile is Cc1csc2c(C#N)ccc(N)c12.
What is the InChIKey of 4-amino-3-methyl-1-benzothiophene-7-carbonitrile?
The InChIKey is VMRYSXVXYGEVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S/c1-6-5-13-10-7(4-11)2-3-8(12)9(6)10/h2-3,5H,12H2,1H3.
What are the key properties of 4-amino-3-methyl-1-benzothiophene-7-carbonitrile?
4-amino-3-methyl-1-benzothiophene-7-carbonitrile has a molecular weight of 188.25 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-1-benzothiophene-7-carbonitrile is sourced from PubChem (CID 131119383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).