3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid

C20H29BrO2S2 — CID 53258796

IUPAC3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIInChI=1S/C20H29BrO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-17-19(16(21)14-24-17)25-18(15)20(22)23/h14H,2-13H2,1H3,(H,22,23)
InChIKeyAYKNFAXHCPLUOW-UHFFFAOYSA-N
MW445.49 g/mol
LogP8.28
Rot. Bonds13

About 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid

3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid (PubChem CID 53258796) has the molecular formula C20H29BrO2S2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid
PubChem CID53258796
Molecular FormulaC20H29BrO2S2
Molecular Weight445.49 g/mol
Exact Mass444.08
IUPAC Name3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIInChI=1S/C20H29BrO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-17-19(16(21)14-24-17)25-18(15)20(22)23/h14H,2-13H2,1H3,(H,22,23)
InChIKeyAYKNFAXHCPLUOW-UHFFFAOYSA-N
XLogP8.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid?
The IUPAC name of 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid (CID 53258796) is 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid.
What is the SMILES notation for 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid?
The canonical SMILES for 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid is CCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12.
What is the InChIKey of 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid?
The InChIKey is AYKNFAXHCPLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-17-19(16(21)14-24-17)25-18(15)20(22)23/h14H,2-13H2,1H3,(H,22,23).
What are the key properties of 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid?
3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid has a molecular weight of 445.49 g/mol, XLogP of 8.28, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-tridecylthieno[3,2-b]thiophene-5-carboxylic acid is sourced from PubChem (CID 53258796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).