3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene

C18H28O6P2S2 — CID 59155810

IUPAC3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
SMILESCCOP(=O)(OCC)c1cc(-c2sc(C)cc2P(=O)(OCC)OCC)sc1C
InChIInChI=1S/C18H28O6P2S2/c1-7-21-25(19,22-8-2)15-12-17(28-14(15)6)18-16(11-13(5)27-18)26(20,23-9-3)24-10-4/h11-12H,7-10H2,1-6H3
InChIKeyGMBGZFURALIWKP-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.88
Rot. Bonds11

About 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene

3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene (PubChem CID 59155810) has the molecular formula C18H28O6P2S2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene.

Molecular Properties

Compound Name3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
PubChem CID59155810
Molecular FormulaC18H28O6P2S2
Molecular Weight466.50 g/mol
Exact Mass466.08
IUPAC Name3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
SMILESCCOP(=O)(OCC)c1cc(-c2sc(C)cc2P(=O)(OCC)OCC)sc1C
InChIInChI=1S/C18H28O6P2S2/c1-7-21-25(19,22-8-2)15-12-17(28-14(15)6)18-16(11-13(5)27-18)26(20,23-9-3)24-10-4/h11-12H,7-10H2,1-6H3
InChIKeyGMBGZFURALIWKP-UHFFFAOYSA-N
XLogP5.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethoxyphosphorylmethyl)-5-thiophen-2-ylthiophene
CID 57553072
2-(4-Diethoxyphosphorylbutyl)-5-[5-[5-[5-[5-[5-(4-diethoxyphosphorylbutyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 11297488
Diethyl(5-hexylthiophen-2-yl)methylphosphonate
CID 11809303
2-(diethoxyphosphorylmethyl)-5-[(E)-2-thiophen-2-ylethenyl]thiophene
CID 139248890
[5-(5-Diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 177384544
[5-[5-(4-Diethoxyphosphorylphenyl)thiophen-2-yl]thiophen-2-yl]-trimethylstannane
CID 177385377
2,5-Bis(diethoxyphosphorylmethyl)thiophene
CID 11246081
Diethyl-4-(2-thienyl)butylphosphonate
CID 18680340
3-Diethoxyphosphoryl-4-dimethylphosphoryl-2,5-bis(5-methylthiophen-2-yl)thiophene
CID 59155808
3-Diethoxyphosphoryl-2,5-dimethylthiophene
CID 59155825
3-Diethoxyphosphoryl-[2,2']-bithiophene
CID 59155828
5,5''-Diiodo-3',4'-bis(diethoxyphosphoryl)-[2,2';5',2'']-terthiophene
CID 59155829

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene?
The IUPAC name of 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene (CID 59155810) is 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene.
What is the SMILES notation for 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene?
The canonical SMILES for 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene is CCOP(=O)(OCC)c1cc(-c2sc(C)cc2P(=O)(OCC)OCC)sc1C.
What is the InChIKey of 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene?
The InChIKey is GMBGZFURALIWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6P2S2/c1-7-21-25(19,22-8-2)15-12-17(28-14(15)6)18-16(11-13(5)27-18)26(20,23-9-3)24-10-4/h11-12H,7-10H2,1-6H3.
What are the key properties of 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene?
3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene has a molecular weight of 466.50 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene is sourced from PubChem (CID 59155810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).