3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine

C20H14ClNOS — CID 42851650

IUPAC3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine
SMILESClc1ccccc1OCc1cncc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C20H14ClNOS/c21-17-6-2-3-7-18(17)23-13-14-9-16(12-22-11-14)20-10-15-5-1-4-8-19(15)24-20/h1-12H,13H2
InChIKeyBQNHGABAPWBDDV-UHFFFAOYSA-N
MW351.86 g/mol
LogP6.20
Rot. Bonds4

About 3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine

3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine (PubChem CID 42851650) has the molecular formula C20H14ClNOS and a molecular weight of 351.86 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine
PubChem CID42851650
Molecular FormulaC20H14ClNOS
Molecular Weight351.86 g/mol
Exact Mass351.05
IUPAC Name3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine
SMILESClc1ccccc1OCc1cncc(-c2cc3ccccc3s2)c1
InChIInChI=1S/C20H14ClNOS/c21-17-6-2-3-7-18(17)23-13-14-9-16(12-22-11-14)20-10-15-5-1-4-8-19(15)24-20/h1-12H,13H2
InChIKeyBQNHGABAPWBDDV-UHFFFAOYSA-N
XLogP6.20
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.86
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine?
The IUPAC name of 3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine (CID 42851650) is 3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine is Clc1ccccc1OCc1cncc(-c2cc3ccccc3s2)c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine?
The InChIKey is BQNHGABAPWBDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNOS/c21-17-6-2-3-7-18(17)23-13-14-9-16(12-22-11-14)20-10-15-5-1-4-8-19(15)24-20/h1-12H,13H2.
What are the key properties of 3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine?
3-(1-benzothiophen-2-yl)-5-[(2-chlorophenoxy)methyl]pyridine has a molecular weight of 351.86 g/mol, XLogP of 6.20, 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-yl)-5-[(2-chlorophenoxy)methyl]pyridine is sourced from PubChem (CID 42851650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).