5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one

C18H20NO4PS — CID 102502025

IUPAC5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one
SMILESCCOP(=O)(OCC)C1C(=O)c2c(-c3ccccc3)csc2N=C1C
InChIInChI=1S/C18H20NO4PS/c1-4-22-24(21,23-5-2)17-12(3)19-18-15(16(17)20)14(11-25-18)13-9-7-6-8-10-13/h6-11,17H,4-5H2,1-3H3
InChIKeySTYBXBFZMVLMIL-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.34
Rot. Bonds6

About 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one

5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one (PubChem CID 102502025) has the molecular formula C18H20NO4PS and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one.

Molecular Properties

Compound Name5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one
PubChem CID102502025
Molecular FormulaC18H20NO4PS
Molecular Weight377.40 g/mol
Exact Mass377.09
IUPAC Name5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one
SMILESCCOP(=O)(OCC)C1C(=O)c2c(-c3ccccc3)csc2N=C1C
InChIInChI=1S/C18H20NO4PS/c1-4-22-24(21,23-5-2)17-12(3)19-18-15(16(17)20)14(11-25-18)13-9-7-6-8-10-13/h6-11,17H,4-5H2,1-3H3
InChIKeySTYBXBFZMVLMIL-UHFFFAOYSA-N
XLogP5.34
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-3-methyl-5,6-diphenyl-1,2-dihydropyrazine
CID 11850908
2,5-bis(diethoxyphosphoryl)-3,6-diphenyl-2,5-dihydropyrazine
CID 102245838
4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran
CID 12604720
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide
CID 122210329
4,5-diphenyl-1H-pyrazole;triethyl phosphate
CID 175485113
ethyl 2-oxo-4-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8-triene-10-carboxylate
CID 2840804
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole
CID 101401394
2-diethoxyphosphoryl-1-methoxy-4-methyl-3-phenylbenzene
CID 58067281
5-(diethoxyphosphorylmethyl)-3-phenyl-2-(trifluoromethyl)thiophene
CID 58020588

Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one?
The IUPAC name of 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one (CID 102502025) is 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one.
What is the SMILES notation for 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one?
The canonical SMILES for 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one is CCOP(=O)(OCC)C1C(=O)c2c(-c3ccccc3)csc2N=C1C.
What is the InChIKey of 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one?
The InChIKey is STYBXBFZMVLMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20NO4PS/c1-4-22-24(21,23-5-2)17-12(3)19-18-15(16(17)20)14(11-25-18)13-9-7-6-8-10-13/h6-11,17H,4-5H2,1-3H3.
What are the key properties of 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one?
5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one has a molecular weight of 377.40 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-6-methyl-3-phenyl-5H-thieno[2,3-b]pyridin-4-one is sourced from PubChem (CID 102502025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).