[2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane

C21H21ClNOPS — CID 162406997

IUPAC[2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESCCOC(CP(=S)(c1ccccc1)c1ccccc1)c1ccnc(Cl)c1
InChIInChI=1S/C21H21ClNOPS/c1-2-24-20(17-13-14-23-21(22)15-17)16-25(26,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,20H,2,16H2,1H3
InChIKeyGDQPERCIZBSVGE-UHFFFAOYSA-N
MW401.90 g/mol
LogP4.94
Rot. Bonds7

About [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane

[2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane (PubChem CID 162406997) has the molecular formula C21H21ClNOPS and a molecular weight of 401.90 g/mol. Its IUPAC name is [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane
PubChem CID162406997
Molecular FormulaC21H21ClNOPS
Molecular Weight401.90 g/mol
Exact Mass401.08
IUPAC Name[2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane
SMILESCCOC(CP(=S)(c1ccccc1)c1ccccc1)c1ccnc(Cl)c1
InChIInChI=1S/C21H21ClNOPS/c1-2-24-20(17-13-14-23-21(22)15-17)16-25(26,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,20H,2,16H2,1H3
InChIKeyGDQPERCIZBSVGE-UHFFFAOYSA-N
XLogP4.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane?
The IUPAC name of [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane (CID 162406997) is [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane is CCOC(CP(=S)(c1ccccc1)c1ccccc1)c1ccnc(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane?
The InChIKey is GDQPERCIZBSVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClNOPS/c1-2-24-20(17-13-14-23-21(22)15-17)16-25(26,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,20H,2,16H2,1H3.
What are the key properties of [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane?
[2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane has a molecular weight of 401.90 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-pyridinyl)-2-ethoxyethyl]-diphenyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 162406997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).