3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde

C16H11ClO2S — CID 122476890

IUPAC3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde
SMILESO=Cc1cc(Cl)cc(OCc2cc3ccccc3s2)c1
InChIInChI=1S/C16H11ClO2S/c17-13-5-11(9-18)6-14(8-13)19-10-15-7-12-3-1-2-4-16(12)20-15/h1-9H,10H2
InChIKeyKDVICRXAGFUGEC-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.95
Rot. Bonds4

About 3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde

3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde (PubChem CID 122476890) has the molecular formula C16H11ClO2S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde
PubChem CID122476890
Molecular FormulaC16H11ClO2S
Molecular Weight302.78 g/mol
Exact Mass302.02
IUPAC Name3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde
SMILESO=Cc1cc(Cl)cc(OCc2cc3ccccc3s2)c1
InChIInChI=1S/C16H11ClO2S/c17-13-5-11(9-18)6-14(8-13)19-10-15-7-12-3-1-2-4-16(12)20-15/h1-9H,10H2
InChIKeyKDVICRXAGFUGEC-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde?
The IUPAC name of 3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde (CID 122476890) is 3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde.
What is the SMILES notation for 3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde?
The canonical SMILES for 3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde is O=Cc1cc(Cl)cc(OCc2cc3ccccc3s2)c1.
What is the InChIKey of 3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde?
The InChIKey is KDVICRXAGFUGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2S/c17-13-5-11(9-18)6-14(8-13)19-10-15-7-12-3-1-2-4-16(12)20-15/h1-9H,10H2.
What are the key properties of 3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde?
3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde has a molecular weight of 302.78 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylmethoxy)-5-chlorobenzaldehyde is sourced from PubChem (CID 122476890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).