3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine

C27H20ClNO2S — CID 177056978

IUPAC3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine
SMILESClc1ccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)csc2c1
InChIInChI=1S/C27H20ClNO2S/c28-21-11-12-22-24(18-32-25(22)15-21)23-13-14-26(30-16-19-7-3-1-4-8-19)29-27(23)31-17-20-9-5-2-6-10-20/h1-15,18H,16-17H2
InChIKeyQTSADSCNLHCBCM-UHFFFAOYSA-N
MW457.98 g/mol
LogP7.77
Rot. Bonds7

About 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine

3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine (PubChem CID 177056978) has the molecular formula C27H20ClNO2S and a molecular weight of 457.98 g/mol. Its IUPAC name is 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine.

Molecular Properties

Compound Name3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine
PubChem CID177056978
Molecular FormulaC27H20ClNO2S
Molecular Weight457.98 g/mol
Exact Mass457.09
IUPAC Name3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine
SMILESClc1ccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)csc2c1
InChIInChI=1S/C27H20ClNO2S/c28-21-11-12-22-24(18-32-25(22)15-21)23-13-14-26(30-16-19-7-3-1-4-8-19)29-27(23)31-17-20-9-5-2-6-10-20/h1-15,18H,16-17H2
InChIKeyQTSADSCNLHCBCM-UHFFFAOYSA-N
XLogP7.77
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine?
The IUPAC name of 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine (CID 177056978) is 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine.
What is the SMILES notation for 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine?
The canonical SMILES for 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine is Clc1ccc2c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)csc2c1.
What is the InChIKey of 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine?
The InChIKey is QTSADSCNLHCBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO2S/c28-21-11-12-22-24(18-32-25(22)15-21)23-13-14-26(30-16-19-7-3-1-4-8-19)29-27(23)31-17-20-9-5-2-6-10-20/h1-15,18H,16-17H2.
What are the key properties of 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine?
3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine has a molecular weight of 457.98 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1-benzothiophen-3-yl)-2,6-bis(phenylmethoxy)pyridine is sourced from PubChem (CID 177056978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).