3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile

C9H4INOS — CID 130788530

IUPAC3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(I)c(O)c2c1
InChIInChI=1S/C9H4INOS/c10-9-8(12)6-3-5(4-11)1-2-7(6)13-9/h1-3,12H
InChIKeyPEAPMDZMXLPWTQ-UHFFFAOYSA-N
MW301.11 g/mol
LogP3.08
Rot. Bonds

About 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile

3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile (PubChem CID 130788530) has the molecular formula C9H4INOS and a molecular weight of 301.11 g/mol. Its IUPAC name is 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
PubChem CID130788530
Molecular FormulaC9H4INOS
Molecular Weight301.11 g/mol
Exact Mass300.91
IUPAC Name3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2sc(I)c(O)c2c1
InChIInChI=1S/C9H4INOS/c10-9-8(12)6-3-5(4-11)1-2-7(6)13-9/h1-3,12H
InChIKeyPEAPMDZMXLPWTQ-UHFFFAOYSA-N
XLogP3.08
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.11
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-benzothiophene-2,5-dicarbonitrile
CID 130942345
3-bromo-1-benzothiophene-2,5-dicarbonitrile
CID 131150752
2-fluoro-3-methyl-1-benzothiophene-5-carbonitrile
CID 131169638
3-methoxy-2-methyl-1-benzothiophene-5-carbonitrile
CID 131091435
4,5-dihydroxy-1-benzothiophene-2-carbonitrile
CID 130785844
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 130792165
2-amino-3-(bromomethyl)-1-benzothiophene-5-carbonitrile
CID 130792322
2-chloro-3-iodo-1-benzothiophene-6-carbonitrile
CID 130826404
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
CID 10848005
7-methyl-9-oxothioxanthene-3-carbonitrile
CID 10658399
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
2,3-dichloro-1-benzothiophene-6-carbonitrile
CID 130839787

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile?
The IUPAC name of 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile (CID 130788530) is 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile is N#Cc1ccc2sc(I)c(O)c2c1.
What is the InChIKey of 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile?
The InChIKey is PEAPMDZMXLPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4INOS/c10-9-8(12)6-3-5(4-11)1-2-7(6)13-9/h1-3,12H.
What are the key properties of 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile?
3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile has a molecular weight of 301.11 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-iodo-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 130788530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).