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

C22H33BrO2S2 — CID 53258898

IUPAC3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIInChI=1S/C22H33BrO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-19-21(18(23)16-26-19)27-20(17)22(24)25/h16H,2-15H2,1H3,(H,24,25)
InChIKeyPLDJYCSOMAHJQA-UHFFFAOYSA-N
MW473.54 g/mol
LogP9.06
Rot. Bonds15

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

3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid (PubChem CID 53258898) has the molecular formula C22H33BrO2S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid
PubChem CID53258898
Molecular FormulaC22H33BrO2S2
Molecular Weight473.54 g/mol
Exact Mass472.11
IUPAC Name3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIInChI=1S/C22H33BrO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-19-21(18(23)16-26-19)27-20(17)22(24)25/h16H,2-15H2,1H3,(H,24,25)
InChIKeyPLDJYCSOMAHJQA-UHFFFAOYSA-N
XLogP9.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 59.06
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-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid?
The IUPAC name of 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid (CID 53258898) is 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid.
What is the SMILES notation for 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid?
The canonical SMILES for 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid is CCCCCCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12.
What is the InChIKey of 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid?
The InChIKey is PLDJYCSOMAHJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrO2S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-19-21(18(23)16-26-19)27-20(17)22(24)25/h16H,2-15H2,1H3,(H,24,25).
What are the key properties of 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid?
3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid has a molecular weight of 473.54 g/mol, XLogP of 9.06, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylic acid is sourced from PubChem (CID 53258898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).