3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene

C22H30O6P2S3 — CID 59155882

IUPAC3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(C)s2)sc(-c2ccc(C)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C22H30O6P2S3/c1-7-25-29(23,26-8-2)19-20(30(24,27-9-3)28-10-4)22(18-14-12-16(6)32-18)33-21(19)17-13-11-15(5)31-17/h11-14H,7-10H2,1-6H3
InChIKeyMNOZSNBMJIKFDR-UHFFFAOYSA-N
MW548.63 g/mol
LogP7.60
Rot. Bonds12

About 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene

3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene (PubChem CID 59155882) has the molecular formula C22H30O6P2S3 and a molecular weight of 548.63 g/mol. Its IUPAC name is 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene
PubChem CID59155882
Molecular FormulaC22H30O6P2S3
Molecular Weight548.63 g/mol
Exact Mass548.07
IUPAC Name3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene
SMILESCCOP(=O)(OCC)c1c(-c2ccc(C)s2)sc(-c2ccc(C)s2)c1P(=O)(OCC)OCC
InChIInChI=1S/C22H30O6P2S3/c1-7-25-29(23,26-8-2)19-20(30(24,27-9-3)28-10-4)22(18-14-12-16(6)32-18)33-21(19)17-13-11-15(5)31-17/h11-14H,7-10H2,1-6H3
InChIKeyMNOZSNBMJIKFDR-UHFFFAOYSA-N
XLogP7.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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
2-[5-[5-(5-Hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid
CID 101466632
2-[5-(5-Bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene
CID 135079642
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
[5-[5-[5-(5-Phosphonothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phosphonic acid
CID 23531410
Methyl 2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]ethyl hydrogen phosphate
CID 57710054
4-[5-(5-Thiophen-2-ylthiophen-2-yl)thiophen-2-yl]butylphosphonic acid
CID 58782883
3-Diethoxyphosphoryl-4-dimethylphosphoryl-2,5-bis(5-methylthiophen-2-yl)thiophene
CID 59155808
3-Diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
CID 59155810

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene?
The IUPAC name of 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene (CID 59155882) is 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene.
What is the SMILES notation for 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene?
The canonical SMILES for 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene is CCOP(=O)(OCC)c1c(-c2ccc(C)s2)sc(-c2ccc(C)s2)c1P(=O)(OCC)OCC.
What is the InChIKey of 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene?
The InChIKey is MNOZSNBMJIKFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6P2S3/c1-7-25-29(23,26-8-2)19-20(30(24,27-9-3)28-10-4)22(18-14-12-16(6)32-18)33-21(19)17-13-11-15(5)31-17/h11-14H,7-10H2,1-6H3.
What are the key properties of 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene?
3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene has a molecular weight of 548.63 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene is sourced from PubChem (CID 59155882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).