5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate

C16H20O4S2 — CID 118186346

IUPAC5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate
SMILESCCCCOC(=O)c1sc2sc(C(=O)OCC)c(C)c2c1C
InChIInChI=1S/C16H20O4S2/c1-5-7-8-20-15(18)13-10(4)11-9(3)12(14(17)19-6-2)21-16(11)22-13/h5-8H2,1-4H3
InChIKeyDQHUSLASBVFRNN-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.71
Rot. Bonds6

About 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate

5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate (PubChem CID 118186346) has the molecular formula C16H20O4S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate
PubChem CID118186346
Molecular FormulaC16H20O4S2
Molecular Weight340.47 g/mol
Exact Mass340.08
IUPAC Name5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate
SMILESCCCCOC(=O)c1sc2sc(C(=O)OCC)c(C)c2c1C
InChIInChI=1S/C16H20O4S2/c1-5-7-8-20-15(18)13-10(4)11-9(3)12(14(17)19-6-2)21-16(11)22-13/h5-8H2,1-4H3
InChIKeyDQHUSLASBVFRNN-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
butyl 5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 112724737
ethyl 4,7-diacetyl-3-methyl-1-benzothiophene-2-carboxylate
CID 118658260
butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
dibutyl 5-hydroxy-2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 143850417
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
dipentyl 3,4,5,6-tetramethylbenzene-1,2-dicarboxylate
CID 122444784
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
butyl 4-hydroxybenzoate;ethyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 118197225
diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
CID 102379316
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455

Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate?
The IUPAC name of 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate (CID 118186346) is 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate.
What is the SMILES notation for 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate?
The canonical SMILES for 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate is CCCCOC(=O)c1sc2sc(C(=O)OCC)c(C)c2c1C.
What is the InChIKey of 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate?
The InChIKey is DQHUSLASBVFRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S2/c1-5-7-8-20-15(18)13-10(4)11-9(3)12(14(17)19-6-2)21-16(11)22-13/h5-8H2,1-4H3.
What are the key properties of 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate?
5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate has a molecular weight of 340.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate is sourced from PubChem (CID 118186346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).