5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene

C12H13Br2O3PS2 — CID 59155856

IUPAC5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene
SMILESCCOP(=O)(OCC)c1cc(Br)sc1-c1ccc(Br)s1
InChIInChI=1S/C12H13Br2O3PS2/c1-3-16-18(15,17-4-2)8-7-11(14)20-12(8)9-5-6-10(13)19-9/h5-7H,3-4H2,1-2H3
InChIKeyNTCWDXZXXSLBBJ-UHFFFAOYSA-N
MW460.15 g/mol
LogP5.89
Rot. Bonds6

About 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene

5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene (PubChem CID 59155856) has the molecular formula C12H13Br2O3PS2 and a molecular weight of 460.15 g/mol. Its IUPAC name is 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene.

Molecular Properties

Compound Name5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene
PubChem CID59155856
Molecular FormulaC12H13Br2O3PS2
Molecular Weight460.15 g/mol
Exact Mass457.84
IUPAC Name5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene
SMILESCCOP(=O)(OCC)c1cc(Br)sc1-c1ccc(Br)s1
InChIInChI=1S/C12H13Br2O3PS2/c1-3-16-18(15,17-4-2)8-7-11(14)20-12(8)9-5-6-10(13)19-9/h5-7H,3-4H2,1-2H3
InChIKeyNTCWDXZXXSLBBJ-UHFFFAOYSA-N
XLogP5.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.15
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
CID 59155843
3-diethoxyphosphoryl-5-[4-diethoxyphosphoryl-5-(3-diethoxyphosphorylthiophen-2-yl)thiophen-2-yl]-2-(3-diethoxyphosphorylthiophen-2-yl)thiophene
CID 59155812
3,4-bis(diethoxyphosphoryl)-2,5-bis[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59155879
3,4-bis(diethoxyphosphoryl)-2,5-dimethylthiophene;3-diethoxyphosphoryl-2-(3-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene;3-diethoxyphosphoryl-2-(4-diethoxyphosphoryl-5-methylthiophen-2-yl)-5-methylthiophene
CID 90967026
2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
CID 166609883
N-(4-bromo-2-diethoxyphosphorylphenyl)acetamide
CID 21065097
2-diethoxyphosphoryl-6-methylaniline
CID 54543104
5-bromo-2-[5-[5-bromo-3-[(2S)-2-methylbutyl]thiophen-2-yl]thiophen-2-yl]-3-[(2S)-2-methylbutyl]thiophene
CID 71403239
1-bromo-2-diethoxyphosphoryl-3,5-difluorobenzene
CID 166609875
4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 90861121
2-diethoxyphosphoryl-4-methoxyaniline
CID 166610106
4-tert-butyl-2-diethoxyphosphorylphenol
CID 142755834

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene?
The IUPAC name of 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene (CID 59155856) is 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene.
What is the SMILES notation for 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene?
The canonical SMILES for 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene is CCOP(=O)(OCC)c1cc(Br)sc1-c1ccc(Br)s1.
What is the InChIKey of 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene?
The InChIKey is NTCWDXZXXSLBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2O3PS2/c1-3-16-18(15,17-4-2)8-7-11(14)20-12(8)9-5-6-10(13)19-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene?
5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene has a molecular weight of 460.15 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-bromothiophen-2-yl)-3-diethoxyphosphorylthiophene is sourced from PubChem (CID 59155856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).