3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde

C16H9Cl2FOS — CID 137468530

IUPAC3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(C3=CCC(Cl)=C(F)C=C3)ccc2c1Cl
InChIInChI=1S/C16H9Cl2FOS/c17-12-5-2-9(3-6-13(12)19)10-1-4-11-14(7-10)21-15(8-20)16(11)18/h1-4,6-8H,5H2
InChIKeyHYEQAQUHICONOL-UHFFFAOYSA-N
MW339.22 g/mol
LogP6.13
Rot. Bonds2

About 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde

3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde (PubChem CID 137468530) has the molecular formula C16H9Cl2FOS and a molecular weight of 339.22 g/mol. Its IUPAC name is 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde
PubChem CID137468530
Molecular FormulaC16H9Cl2FOS
Molecular Weight339.22 g/mol
Exact Mass337.97
IUPAC Name3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(C3=CCC(Cl)=C(F)C=C3)ccc2c1Cl
InChIInChI=1S/C16H9Cl2FOS/c17-12-5-2-9(3-6-13(12)19)10-1-4-11-14(7-10)21-15(8-20)16(11)18/h1-4,6-8H,5H2
InChIKeyHYEQAQUHICONOL-UHFFFAOYSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.22
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde (CID 137468530) is 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde is O=Cc1sc2cc(C3=CCC(Cl)=C(F)C=C3)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is HYEQAQUHICONOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FOS/c17-12-5-2-9(3-6-13(12)19)10-1-4-11-14(7-10)21-15(8-20)16(11)18/h1-4,6-8H,5H2.
What are the key properties of 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde?
3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde has a molecular weight of 339.22 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 137468530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).