6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile

C10H7ClN2S — CID 130961222

IUPAC6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(CCl)c(N)cc2sccc12
InChIInChI=1S/C10H7ClN2S/c11-4-7-8(5-12)6-1-2-14-10(6)3-9(7)13/h1-3H,4,13H2
InChIKeyODMVTVGEQKGKOL-UHFFFAOYSA-N
MW222.70 g/mol
LogP3.09
Rot. Bonds1

About 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile

6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile (PubChem CID 130961222) has the molecular formula C10H7ClN2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
PubChem CID130961222
Molecular FormulaC10H7ClN2S
Molecular Weight222.70 g/mol
Exact Mass222.00
IUPAC Name6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(CCl)c(N)cc2sccc12
InChIInChI=1S/C10H7ClN2S/c11-4-7-8(5-12)6-1-2-14-10(6)3-9(7)13/h1-3H,4,13H2
InChIKeyODMVTVGEQKGKOL-UHFFFAOYSA-N
XLogP3.09
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile?
The IUPAC name of 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile (CID 130961222) is 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile is N#Cc1c(CCl)c(N)cc2sccc12.
What is the InChIKey of 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile?
The InChIKey is ODMVTVGEQKGKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2S/c11-4-7-8(5-12)6-1-2-14-10(6)3-9(7)13/h1-3H,4,13H2.
What are the key properties of 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile?
6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile has a molecular weight of 222.70 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(chloromethyl)-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 130961222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).