ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate

C17H16O4S2 — CID 102253920

IUPACethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1CC(C)C)C(=O)C(=O)c1ccsc1-2
InChIInChI=1S/C17H16O4S2/c1-4-21-17(20)15-10(7-8(2)3)11-13(19)12(18)9-5-6-22-14(9)16(11)23-15/h5-6,8H,4,7H2,1-3H3
InChIKeyRKIVDXCQPNAKSI-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.23
Rot. Bonds4

About ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate

ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate (PubChem CID 102253920) has the molecular formula C17H16O4S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate
PubChem CID102253920
Molecular FormulaC17H16O4S2
Molecular Weight348.45 g/mol
Exact Mass348.05
IUPAC Nameethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1CC(C)C)C(=O)C(=O)c1ccsc1-2
InChIInChI=1S/C17H16O4S2/c1-4-21-17(20)15-10(7-8(2)3)11-13(19)12(18)9-5-6-22-14(9)16(11)23-15/h5-6,8H,4,7H2,1-3H3
InChIKeyRKIVDXCQPNAKSI-UHFFFAOYSA-N
XLogP4.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
CID 101247408
ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
CID 101247407
ethyl 3-(2-methylbutyl)thiophene-2-carboxylate
CID 165449335
diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
CID 102379316
ethyl 3-amino-5-(3-ethylthiophen-2-yl)thiophene-2-carboxylate
CID 79976064
ethyl 2-(furan-2-yl)thiophene-3-carboxylate
CID 10376255
ethyl 5-bromo-4-(2-methylpropyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 23996164
ethyl 5-(2-methylpropyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 59345263
ethyl 2-arsanylthiophene-3-carboxylate
CID 173196725
ethyl 3-cyclobutylthiophene-2-carboxylate
CID 165454275
ethane;propane;thieno[3,2-f][1]benzothiole-4,8-dione
CID 143843331
ethyl 3-amino-5-(2,6-difluorophenyl)-4-ethylthiophene-2-carboxylate
CID 63398484

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate (CID 102253920) is ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate is CCOC(=O)c1sc2c(c1CC(C)C)C(=O)C(=O)c1ccsc1-2.
What is the InChIKey of ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate?
The InChIKey is RKIVDXCQPNAKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4S2/c1-4-21-17(20)15-10(7-8(2)3)11-13(19)12(18)9-5-6-22-14(9)16(11)23-15/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate?
ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 102253920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).