2-chloro-3-iodo-1-benzothiophene-6-carbonitrile

C9H3ClINS — CID 130826404

IUPAC2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(I)c(Cl)sc2c1
InChIInChI=1S/C9H3ClINS/c10-9-8(11)6-2-1-5(4-12)3-7(6)13-9/h1-3H
InChIKeyZNZWRCJGBQWZJJ-UHFFFAOYSA-N
MW319.55 g/mol
LogP4.03
Rot. Bonds

About 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile

2-chloro-3-iodo-1-benzothiophene-6-carbonitrile (PubChem CID 130826404) has the molecular formula C9H3ClINS and a molecular weight of 319.55 g/mol. Its IUPAC name is 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
PubChem CID130826404
Molecular FormulaC9H3ClINS
Molecular Weight319.55 g/mol
Exact Mass318.87
IUPAC Name2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2c(I)c(Cl)sc2c1
InChIInChI=1S/C9H3ClINS/c10-9-8(11)6-2-1-5(4-12)3-7(6)13-9/h1-3H
InChIKeyZNZWRCJGBQWZJJ-UHFFFAOYSA-N
XLogP4.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dichloro-1-benzothiophene-6-carbonitrile
CID 130839787
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
2-methyl-1-benzothiophene-3,6-dicarbonitrile
CID 130898981
2-amino-3-fluoro-1-benzothiophene-6-carbonitrile
CID 130883104
2-fluoro-3-formyl-1-benzothiophene-6-carbonitrile
CID 131219662
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 130792165
4-chloro-3-iodobenzonitrile
CID 16659396
3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
CID 130788530
3-bromo-1-benzothiophene-6-carbonitrile
CID 66729043
7-[3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 171421367
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
3-chloro-2-(1H-imidazol-2-ylmethyl)-1-benzothiophene-6-carbonitrile
CID 70457359

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile (CID 130826404) is 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile is N#Cc1ccc2c(I)c(Cl)sc2c1.
What is the InChIKey of 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile?
The InChIKey is ZNZWRCJGBQWZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClINS/c10-9-8(11)6-2-1-5(4-12)3-7(6)13-9/h1-3H.
What are the key properties of 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile?
2-chloro-3-iodo-1-benzothiophene-6-carbonitrile has a molecular weight of 319.55 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-iodo-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130826404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).