2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene

C20H24BrO3PS3 — CID 135079642

IUPAC2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene
SMILESCCOP(=O)(CCCCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1)OCC
InChIInChI=1S/C20H24BrO3PS3/c1-3-23-25(22,24-4-2)14-6-5-7-15-8-9-16(26-15)17-10-11-18(27-17)19-12-13-20(21)28-19/h8-13H,3-7,14H2,1-2H3
InChIKeyOMMIHHJWHXKIDY-UHFFFAOYSA-N
MW519.49 g/mol
LogP8.56
Rot. Bonds11

About 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene

2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene (PubChem CID 135079642) has the molecular formula C20H24BrO3PS3 and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene.

Molecular Properties

Compound Name2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene
PubChem CID135079642
Molecular FormulaC20H24BrO3PS3
Molecular Weight519.49 g/mol
Exact Mass517.98
IUPAC Name2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene
SMILESCCOP(=O)(CCCCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1)OCC
InChIInChI=1S/C20H24BrO3PS3/c1-3-23-25(22,24-4-2)14-6-5-7-15-8-9-16(26-15)17-10-11-18(27-17)19-12-13-20(21)28-19/h8-13H,3-7,14H2,1-2H3
InChIKeyOMMIHHJWHXKIDY-UHFFFAOYSA-N
XLogP8.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophene
CID 68917715
2-[5-[5-(5-Hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]ethylphosphonic acid
CID 101466632
4-[5-[5-(5-Bromothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]butylphosphonic acid
CID 58782880
3-Diethoxyphosphoryl-4-dimethylphosphoryl-2,5-bis(5-methylthiophen-2-yl)thiophene
CID 59155808
5-Bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene
CID 59155856
3-Diethoxyphosphoryl-5-methyl-2-(5-methylthiophen-2-yl)thiophene
CID 59155860
2,5-Bis(5-bromothiophen-2-yl)-3-diethoxyphosphoryl-4-dimethylphosphorylthiophene
CID 59155867
3,4-Bis(diethoxyphosphoryl)-2,5-bis(5-methylthiophen-2-yl)thiophene
CID 59155882
3,4',4''-Tri(diethoxyphosphoryl)-[2,2';5',2'']-terthiophene
CID 59155898
2,5-Bis(5-bromothiophen-2-yl)-3,4-bis(didecoxyphosphoryl)thiophene
CID 59155905
2,5-Bis(5-bromothiophen-2-yl)-3,4-bis(diethoxyphosphoryl)thiophene
CID 59155946
3-Diethoxyphosphoryl-4-dimethylphosphoryl-2,5-dithiophen-2-ylthiophene
CID 59155947

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene?
The IUPAC name of 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene (CID 135079642) is 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene.
What is the SMILES notation for 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene?
The canonical SMILES for 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene is CCOP(=O)(CCCCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1)OCC.
What is the InChIKey of 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene?
The InChIKey is OMMIHHJWHXKIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrO3PS3/c1-3-23-25(22,24-4-2)14-6-5-7-15-8-9-16(26-15)17-10-11-18(27-17)19-12-13-20(21)28-19/h8-13H,3-7,14H2,1-2H3.
What are the key properties of 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene?
2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene has a molecular weight of 519.49 g/mol, XLogP of 8.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-5-(4-diethoxyphosphorylbutyl)thiophene is sourced from PubChem (CID 135079642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).