3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one

C13H20NO4PS — CID 23643629

IUPAC3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(NP(=S)(OCC)OCC)c1ccco1
InChIInChI=1S/C13H20NO4PS/c1-5-17-19(20,18-6-2)14-13(10(3)11(4)15)12-8-7-9-16-12/h7-9,13H,3,5-6H2,1-2,4H3,(H,14,20)
InChIKeyILSDSXZLSXOWFH-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.35
Rot. Bonds9

About 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one

3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one (PubChem CID 23643629) has the molecular formula C13H20NO4PS and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one
PubChem CID23643629
Molecular FormulaC13H20NO4PS
Molecular Weight317.35 g/mol
Exact Mass317.09
IUPAC Name3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(NP(=S)(OCC)OCC)c1ccco1
InChIInChI=1S/C13H20NO4PS/c1-5-17-19(20,18-6-2)14-13(10(3)11(4)15)12-8-7-9-16-12/h7-9,13H,3,5-6H2,1-2,4H3,(H,14,20)
InChIKeyILSDSXZLSXOWFH-UHFFFAOYSA-N
XLogP3.35
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-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

ethyl 2-acetamido-2-(furan-2-yl)acetate
CID 14212852
ethyl 2-[furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 10750378
ethyl 2-[(R)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 135054134
(1S)-2-diethoxyphosphoryl-1-(furan-2-yl)ethanol
CID 11299626
4-chloro-4-(furan-2-yl)butan-2-one
CID 70536237
methyl 2-[(S)-furan-2-yl(hydroxy)methyl]prop-2-enoate
CID 28595486
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
CID 125473077
diethyl 2-[diethoxyphosphoryl(furan-2-yl)methyl]propanedioate;hydrate
CID 52997745
2-[diethoxyphosphoryl(ethoxy)methyl]furan
CID 71381055
1-(furan-2-yl)-3-methylbut-3-en-1-ol
CID 11457787
ethyl N-[(1S)-1-(furan-2-yl)ethyl]carbamate
CID 81401192
ethyl N-[1-(furan-2-yl)ethyl]carbamate
CID 60660951

Frequently Asked Questions

What is the IUPAC name of 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one?
The IUPAC name of 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one (CID 23643629) is 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one is C=C(C(C)=O)C(NP(=S)(OCC)OCC)c1ccco1.
What is the InChIKey of 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one?
The InChIKey is ILSDSXZLSXOWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO4PS/c1-5-17-19(20,18-6-2)14-13(10(3)11(4)15)12-8-7-9-16-12/h7-9,13H,3,5-6H2,1-2,4H3,(H,14,20).
What are the key properties of 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one?
3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one has a molecular weight of 317.35 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(diethoxyphosphinothioylamino)-(furan-2-yl)methyl]but-3-en-2-one is sourced from PubChem (CID 23643629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).