7-formyl-5-iodo-1-benzothiophene-3-carbonitrile

C10H4INOS — CID 131169492

IUPAC7-formyl-5-iodo-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2c(C=O)cc(I)cc12
InChIInChI=1S/C10H4INOS/c11-8-1-6(4-13)10-9(2-8)7(3-12)5-14-10/h1-2,4-5H
InChIKeyKMJWFNAGWQHDSR-UHFFFAOYSA-N
MW313.12 g/mol
LogP3.19
Rot. Bonds1

About 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile

7-formyl-5-iodo-1-benzothiophene-3-carbonitrile (PubChem CID 131169492) has the molecular formula C10H4INOS and a molecular weight of 313.12 g/mol. Its IUPAC name is 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-formyl-5-iodo-1-benzothiophene-3-carbonitrile
PubChem CID131169492
Molecular FormulaC10H4INOS
Molecular Weight313.12 g/mol
Exact Mass312.91
IUPAC Name7-formyl-5-iodo-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2c(C=O)cc(I)cc12
InChIInChI=1S/C10H4INOS/c11-8-1-6(4-13)10-9(2-8)7(3-12)5-14-10/h1-2,4-5H
InChIKeyKMJWFNAGWQHDSR-UHFFFAOYSA-N
XLogP3.19
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-formyl-1-benzothiophene-3-carbonitrile
CID 131030799
3-chloro-4-formyl-1-benzothiophene-7-carbonitrile
CID 131031217
5-amino-7-bromo-1-benzothiophene-3-carbonitrile
CID 131030863
5-bromo-7-fluoro-1-benzothiophene-3-carbonitrile
CID 131030749
5-chloro-3-hydroxy-1-benzothiophene-7-carbaldehyde
CID 130805789
5-bromothieno[2,3-b]thiophene-3-carbonitrile
CID 133059565
4-cyano-2-formyl-5-iodobenzoyl chloride
CID 171013159
5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130854642
5-cyano-2-formyl-4-iodobenzamide
CID 171013624
3-formyl-2-iodo-1-benzothiophene-7-carbonitrile
CID 130866004
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556
3,7-diiodo-1-benzothiophene-5-carbaldehyde
CID 131119245

Frequently Asked Questions

What is the IUPAC name of 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile?
The IUPAC name of 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile (CID 131169492) is 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile is N#Cc1csc2c(C=O)cc(I)cc12.
What is the InChIKey of 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile?
The InChIKey is KMJWFNAGWQHDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4INOS/c11-8-1-6(4-13)10-9(2-8)7(3-12)5-14-10/h1-2,4-5H.
What are the key properties of 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile?
7-formyl-5-iodo-1-benzothiophene-3-carbonitrile has a molecular weight of 313.12 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-formyl-5-iodo-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 131169492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).