diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate

C18H16O6S2 — CID 102379316

IUPACdiethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
SMILESCCOC(=O)c1sc2c(c1C)C(=O)c1c(sc(C(=O)OCC)c1C)C2=O
InChIInChI=1S/C18H16O6S2/c1-5-23-17(21)13-7(3)9-11(19)10-8(4)14(18(22)24-6-2)26-16(10)12(20)15(9)25-13/h5-6H2,1-4H3
InChIKeyNKYWUUCJOKKORY-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.56
Rot. Bonds4

About diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate

diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate (PubChem CID 102379316) has the molecular formula C18H16O6S2 and a molecular weight of 392.45 g/mol. Its IUPAC name is diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
PubChem CID102379316
Molecular FormulaC18H16O6S2
Molecular Weight392.45 g/mol
Exact Mass392.04
IUPAC Namediethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
SMILESCCOC(=O)c1sc2c(c1C)C(=O)c1c(sc(C(=O)OCC)c1C)C2=O
InChIInChI=1S/C18H16O6S2/c1-5-23-17(21)13-7(3)9-11(19)10-8(4)14(18(22)24-6-2)26-16(10)12(20)15(9)25-13/h5-6H2,1-4H3
InChIKeyNKYWUUCJOKKORY-UHFFFAOYSA-N
XLogP3.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928
diethyl 3-butanoyloxy-4-methylthiophene-2,5-dicarboxylate
CID 13321436
ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
CID 101247408
ethyl 3-amino-5-(3,5-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 63398439
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 59088931
ethyl 3-chlorosulfonyl-4,5-dimethylthiophene-2-carboxylate
CID 166081846
diethyl 5-(butoxycarbonylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19172792
ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
CID 11483776
ethyl 3-amino-5-carbamoyl-4-methylthiophene-2-carboxylate
CID 602876
5-O-butyl 2-O-ethyl 3,4-dimethylthieno[2,3-b]thiophene-2,5-dicarboxylate
CID 118186346
ethyl 5-acetamido-4-bromo-3-methylthiophene-2-carboxylate
CID 153387772

Frequently Asked Questions

What is the IUPAC name of diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate?
The IUPAC name of diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate (CID 102379316) is diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate.
What is the SMILES notation for diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate?
The canonical SMILES for diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate is CCOC(=O)c1sc2c(c1C)C(=O)c1c(sc(C(=O)OCC)c1C)C2=O.
What is the InChIKey of diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate?
The InChIKey is NKYWUUCJOKKORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S2/c1-5-23-17(21)13-7(3)9-11(19)10-8(4)14(18(22)24-6-2)26-16(10)12(20)15(9)25-13/h5-6H2,1-4H3.
What are the key properties of diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate?
diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate has a molecular weight of 392.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate is sourced from PubChem (CID 102379316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).