bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone

C23H32Br2O9S2 — CID 132548646

IUPACbis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone
SMILESCOCCOCCOCCOc1cc(C(=O)c2cc(OCCOCCOCCOC)c(Br)s2)sc1Br
InChIInChI=1S/C23H32Br2O9S2/c1-27-3-5-29-7-9-31-11-13-33-17-15-19(35-22(17)24)21(26)20-16-18(23(25)36-20)34-14-12-32-10-8-30-6-4-28-2/h15-16H,3-14H2,1-2H3
InChIKeyHTXMTCVRVYFHBZ-UHFFFAOYSA-N
MW676.44 g/mol
LogP4.68
Rot. Bonds22

About bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone

bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone (PubChem CID 132548646) has the molecular formula C23H32Br2O9S2 and a molecular weight of 676.44 g/mol. Its IUPAC name is bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone.

Molecular Properties

Compound Namebis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone
PubChem CID132548646
Molecular FormulaC23H32Br2O9S2
Molecular Weight676.44 g/mol
Exact Mass673.99
IUPAC Namebis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone
SMILESCOCCOCCOCCOc1cc(C(=O)c2cc(OCCOCCOCCOC)c(Br)s2)sc1Br
InChIInChI=1S/C23H32Br2O9S2/c1-27-3-5-29-7-9-31-11-13-33-17-15-19(35-22(17)24)21(26)20-16-18(23(25)36-20)34-14-12-32-10-8-30-6-4-28-2/h15-16H,3-14H2,1-2H3
InChIKeyHTXMTCVRVYFHBZ-UHFFFAOYSA-N
XLogP4.68
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1,4-diiodo-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 67250875
5-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylthiophene-2-carboxamide
CID 79965145
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanone
CID 113427004
5-bromo-N-[3-(2-methoxyethoxy)propyl]-4-methylthiophene-2-carboxamide
CID 79952577
[4-(hydroxymethyl)-2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanol
CID 86247130
1,5-dibromo-2-ethoxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 171472574
5-bromo-4-methoxy-N,N-dimethylthiophene-2-carboxamide
CID 130684536
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4,5-dimethylphenoxy]ethoxy]ethoxy]ethanol
CID 59950660
(1S)-1-[5-bromo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanol
CID 104564070
1-[4-bromo-2-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanol
CID 102948286
2,5-dibromo-3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]thiophene
CID 162368553

Frequently Asked Questions

What is the IUPAC name of bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone?
The IUPAC name of bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone (CID 132548646) is bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone.
What is the SMILES notation for bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone?
The canonical SMILES for bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone is COCCOCCOCCOc1cc(C(=O)c2cc(OCCOCCOCCOC)c(Br)s2)sc1Br.
What is the InChIKey of bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone?
The InChIKey is HTXMTCVRVYFHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32Br2O9S2/c1-27-3-5-29-7-9-31-11-13-33-17-15-19(35-22(17)24)21(26)20-16-18(23(25)36-20)34-14-12-32-10-8-30-6-4-28-2/h15-16H,3-14H2,1-2H3.
What are the key properties of bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone?
bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone has a molecular weight of 676.44 g/mol, XLogP of 4.68, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]thiophen-2-yl]methanone is sourced from PubChem (CID 132548646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).