(E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one

C17H21O4PS2 — CID 132500067

IUPAC(E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one
SMILESCCOP(=O)(OCC)C(CC(=O)/C=C/c1cccs1)c1cccs1
InChIInChI=1S/C17H21O4PS2/c1-3-20-22(19,21-4-2)16(17-8-6-12-24-17)13-14(18)9-10-15-7-5-11-23-15/h5-12,16H,3-4,13H2,1-2H3/b10-9+
InChIKeyJYPYIYXFLUYGPY-MDZDMXLPSA-N
MW384.46 g/mol
LogP5.79
Rot. Bonds10

About (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one

(E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one (PubChem CID 132500067) has the molecular formula C17H21O4PS2 and a molecular weight of 384.46 g/mol. Its IUPAC name is (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one
PubChem CID132500067
Molecular FormulaC17H21O4PS2
Molecular Weight384.46 g/mol
Exact Mass384.06
IUPAC Name(E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one
SMILESCCOP(=O)(OCC)C(CC(=O)/C=C/c1cccs1)c1cccs1
InChIInChI=1S/C17H21O4PS2/c1-3-20-22(19,21-4-2)16(17-8-6-12-24-17)13-14(18)9-10-15-7-5-11-23-15/h5-12,16H,3-4,13H2,1-2H3/b10-9+
InChIKeyJYPYIYXFLUYGPY-MDZDMXLPSA-N
XLogP5.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-ethoxyethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78788566
N-(3-diethoxyphosphoryl-3-thiophen-2-ylpropyl)-N-phenylmethoxyacetamide
CID 16664922
(E)-4,4-dimethyl-1-thiophen-2-ylpent-1-en-3-one
CID 14044638
[(E)-3-thiophen-2-ylprop-2-enoyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 100994517
(3Z)-1,1-difluoro-4-hydroxy-6-thiophen-2-ylhexa-3,5-dien-2-one
CID 110209119
(3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal
CID 23659888
2-[(E)-2-dibutoxyphosphorylethenyl]thiophene
CID 5383939
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
CID 59090948
CID 59090948
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301
2-methylsulfanylethyl (E)-3-thiophen-2-ylprop-2-enoate
CID 78790183
(E)-N-[2-(2-methoxyethylamino)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 82994511

Frequently Asked Questions

What is the IUPAC name of (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one?
The IUPAC name of (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one (CID 132500067) is (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one.
What is the SMILES notation for (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one?
The canonical SMILES for (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one is CCOP(=O)(OCC)C(CC(=O)/C=C/c1cccs1)c1cccs1.
What is the InChIKey of (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one?
The InChIKey is JYPYIYXFLUYGPY-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H21O4PS2/c1-3-20-22(19,21-4-2)16(17-8-6-12-24-17)13-14(18)9-10-15-7-5-11-23-15/h5-12,16H,3-4,13H2,1-2H3/b10-9+.
What are the key properties of (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one?
(E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one has a molecular weight of 384.46 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-diethoxyphosphoryl-1,5-dithiophen-2-ylpent-1-en-3-one is sourced from PubChem (CID 132500067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).