2-chloro-7-iodo-1-benzothiophene-6-carbonitrile

C9H3ClINS — CID 130805916

IUPAC2-chloro-7-iodo-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2cc(Cl)sc2c1I
InChIInChI=1S/C9H3ClINS/c10-7-3-5-1-2-6(4-12)8(11)9(5)13-7/h1-3H
InChIKeyGNEHBEDKKLYUGF-UHFFFAOYSA-N
MW319.55 g/mol
LogP4.03
Rot. Bonds

About 2-chloro-7-iodo-1-benzothiophene-6-carbonitrile

2-chloro-7-iodo-1-benzothiophene-6-carbonitrile (PubChem CID 130805916) has the molecular formula C9H3ClINS and a molecular weight of 319.55 g/mol. Its IUPAC name is 2-chloro-7-iodo-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name2-chloro-7-iodo-1-benzothiophene-6-carbonitrile
PubChem CID130805916
Molecular FormulaC9H3ClINS
Molecular Weight319.55 g/mol
Exact Mass318.87
IUPAC Name2-chloro-7-iodo-1-benzothiophene-6-carbonitrile
SMILESN#Cc1ccc2cc(Cl)sc2c1I
InChIInChI=1S/C9H3ClINS/c10-7-3-5-1-2-6(4-12)8(11)9(5)13-7/h1-3H
InChIKeyGNEHBEDKKLYUGF-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-7-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-chloro-7-methylsulfanyl-1-benzothiophene-6-carbonitrile
CID 130877269
2-chloro-6-ethyl-1-benzothiophene-7-carbonitrile
CID 130956308
2,7-dichloro-6-nitro-1-benzothiophene
CID 131215430
6-bromo-2-chloro-1-benzothiophene-5-carbonitrile
CID 130788136
5-amino-2-chloro-1-benzothiophene-6-carbonitrile
CID 131033920
2-hydroxy-7-sulfanyl-1-benzothiophene-6-carbonitrile
CID 130805811
2-(2,5-dichlorothiophen-3-yl)benzonitrile
CID 125483376
7-fluoro-2-formyl-1-benzothiophene-6-carbonitrile
CID 130926562
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
7-bromo-2-chloro-6-ethyl-1-benzothiophene
CID 131215627
4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788463
2,4-diiodobenzonitrile
CID 11199048

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-iodo-1-benzothiophene-6-carbonitrile?
The IUPAC name of 2-chloro-7-iodo-1-benzothiophene-6-carbonitrile (CID 130805916) is 2-chloro-7-iodo-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 2-chloro-7-iodo-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 2-chloro-7-iodo-1-benzothiophene-6-carbonitrile is N#Cc1ccc2cc(Cl)sc2c1I.
What is the InChIKey of 2-chloro-7-iodo-1-benzothiophene-6-carbonitrile?
The InChIKey is GNEHBEDKKLYUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClINS/c10-7-3-5-1-2-6(4-12)8(11)9(5)13-7/h1-3H.
What are the key properties of 2-chloro-7-iodo-1-benzothiophene-6-carbonitrile?
2-chloro-7-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-7-iodo-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 130805916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).