4-chloro-3-formyl-1-benzothiophene-5-carbonitrile

C10H4ClNOS — CID 131080556

IUPAC4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2scc(C=O)c2c1Cl
InChIInChI=1S/C10H4ClNOS/c11-10-6(3-12)1-2-8-9(10)7(4-13)5-14-8/h1-2,4-5H
InChIKeyXRDYQWDTZYHIQC-UHFFFAOYSA-N
MW221.67 g/mol
LogP3.24
Rot. Bonds1

About 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile

4-chloro-3-formyl-1-benzothiophene-5-carbonitrile (PubChem CID 131080556) has the molecular formula C10H4ClNOS and a molecular weight of 221.67 g/mol. Its IUPAC name is 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
PubChem CID131080556
Molecular FormulaC10H4ClNOS
Molecular Weight221.67 g/mol
Exact Mass220.97
IUPAC Name4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
SMILESN#Cc1ccc2scc(C=O)c2c1Cl
InChIInChI=1S/C10H4ClNOS/c11-10-6(3-12)1-2-8-9(10)7(4-13)5-14-8/h1-2,4-5H
InChIKeyXRDYQWDTZYHIQC-UHFFFAOYSA-N
XLogP3.24
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.67
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-formyl-1-benzothiophene-7-carbonitrile
CID 131031217
5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
CID 130820869
4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130870629
4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
4-amino-5-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130985281
5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792722
3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
5-methoxy-4-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 131150715
7-amino-6-formyl-1-benzothiophene-3-carbonitrile
CID 131030799
4-bromo-5-methoxy-1-benzothiophene-3-carbaldehyde
CID 130793746
4-bromo-3-iodo-1-benzothiophene-5-carbonitrile
CID 131096826
3-(hydroxymethyl)-4-methyl-1-benzothiophene-5-carbonitrile
CID 131014385

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile?
The IUPAC name of 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile (CID 131080556) is 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile.
What is the SMILES notation for 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile?
The canonical SMILES for 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile is N#Cc1ccc2scc(C=O)c2c1Cl.
What is the InChIKey of 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile?
The InChIKey is XRDYQWDTZYHIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClNOS/c11-10-6(3-12)1-2-8-9(10)7(4-13)5-14-8/h1-2,4-5H.
What are the key properties of 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile?
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile has a molecular weight of 221.67 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-formyl-1-benzothiophene-5-carbonitrile is sourced from PubChem (CID 131080556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).