dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate

C16H20O6S2 — CID 50994424

IUPACdimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate
SMILESCCCCCOc1c(C(=O)OC)sc2c(OC)c(C(=O)OC)sc12
InChIInChI=1S/C16H20O6S2/c1-5-6-7-8-22-10-12-11(23-14(10)16(18)21-4)9(19-2)13(24-12)15(17)20-3/h5-8H2,1-4H3
InChIKeyRGPXSUOWRVKHMS-UHFFFAOYSA-N
MW372.46 g/mol
LogP4.11
Rot. Bonds8

About dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate

dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate (PubChem CID 50994424) has the molecular formula C16H20O6S2 and a molecular weight of 372.46 g/mol. Its IUPAC name is dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate
PubChem CID50994424
Molecular FormulaC16H20O6S2
Molecular Weight372.46 g/mol
Exact Mass372.07
IUPAC Namedimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate
SMILESCCCCCOc1c(C(=O)OC)sc2c(OC)c(C(=O)OC)sc12
InChIInChI=1S/C16H20O6S2/c1-5-6-7-8-22-10-12-11(23-14(10)16(18)21-4)9(19-2)13(24-12)15(17)20-3/h5-8H2,1-4H3
InChIKeyRGPXSUOWRVKHMS-UHFFFAOYSA-N
XLogP4.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate?
The IUPAC name of dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate (CID 50994424) is dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate is CCCCCOc1c(C(=O)OC)sc2c(OC)c(C(=O)OC)sc12.
What is the InChIKey of dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate?
The InChIKey is RGPXSUOWRVKHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6S2/c1-5-6-7-8-22-10-12-11(23-14(10)16(18)21-4)9(19-2)13(24-12)15(17)20-3/h5-8H2,1-4H3.
What are the key properties of dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate?
dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate has a molecular weight of 372.46 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methoxy-6-pentoxythieno[3,2-b]thiophene-2,5-dicarboxylate is sourced from PubChem (CID 50994424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).