ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate

C13H16O2S2 — CID 134967218

IUPACethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate
SMILESCCCCc1sc2sccc2c1C(=O)OCC
InChIInChI=1S/C13H16O2S2/c1-3-5-6-10-11(12(14)15-4-2)9-7-8-16-13(9)17-10/h7-8H,3-6H2,1-2H3
InChIKeyZTWQVQMMLWVNMQ-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.48
Rot. Bonds5

About ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate

ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate (PubChem CID 134967218) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate
PubChem CID134967218
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Nameethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate
SMILESCCCCc1sc2sccc2c1C(=O)OCC
InChIInChI=1S/C13H16O2S2/c1-3-5-6-10-11(12(14)15-4-2)9-7-8-16-13(9)17-10/h7-8H,3-6H2,1-2H3
InChIKeyZTWQVQMMLWVNMQ-UHFFFAOYSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate?
The IUPAC name of ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate (CID 134967218) is ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate?
The canonical SMILES for ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate is CCCCc1sc2sccc2c1C(=O)OCC.
What is the InChIKey of ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate?
The InChIKey is ZTWQVQMMLWVNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-3-5-6-10-11(12(14)15-4-2)9-7-8-16-13(9)17-10/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate?
ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-butylthieno[2,3-b]thiophene-4-carboxylate is sourced from PubChem (CID 134967218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).