2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene

C15H19O3PS2 — CID 139248890

IUPAC2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene
SMILESCCOP(=O)(Cc1ccc(/C=C/c2cccs2)s1)OCC
InChIInChI=1S/C15H19O3PS2/c1-3-17-19(16,18-4-2)12-15-10-9-14(21-15)8-7-13-6-5-11-20-13/h5-11H,3-4,12H2,1-2H3/b8-7+
InChIKeyHHTIIOISDXXTTN-BQYQJAHWSA-N
MW342.42 g/mol
LogP5.75
Rot. Bonds8

About 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene

2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene (PubChem CID 139248890) has the molecular formula C15H19O3PS2 and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene
PubChem CID139248890
Molecular FormulaC15H19O3PS2
Molecular Weight342.42 g/mol
Exact Mass342.05
IUPAC Name2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene
SMILESCCOP(=O)(Cc1ccc(/C=C/c2cccs2)s1)OCC
InChIInChI=1S/C15H19O3PS2/c1-3-17-19(16,18-4-2)12-15-10-9-14(21-15)8-7-13-6-5-11-20-13/h5-11H,3-4,12H2,1-2H3/b8-7+
InChIKeyHHTIIOISDXXTTN-BQYQJAHWSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
The IUPAC name of 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene (CID 139248890) is 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene is CCOP(=O)(Cc1ccc(/C=C/c2cccs2)s1)OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
The InChIKey is HHTIIOISDXXTTN-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H19O3PS2/c1-3-17-19(16,18-4-2)12-15-10-9-14(21-15)8-7-13-6-5-11-20-13/h5-11H,3-4,12H2,1-2H3/b8-7+.
What are the key properties of 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene?
2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene has a molecular weight of 342.42 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene is sourced from PubChem (CID 139248890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).