ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate

C11H13NO4S — CID 135014114

IUPACethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)CC2=C(C1)CS(=O)(=O)C2
InChIInChI=1S/C11H13NO4S/c1-3-16-10(13)11(12-2)4-8-6-17(14,15)7-9(8)5-11/h3-7H2,1H3
InChIKeyJXEDBQLLFQENOA-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.73
Rot. Bonds2

About ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate

ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate (PubChem CID 135014114) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate
PubChem CID135014114
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Nameethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate
SMILES[C-]#[N+]C1(C(=O)OCC)CC2=C(C1)CS(=O)(=O)C2
InChIInChI=1S/C11H13NO4S/c1-3-16-10(13)11(12-2)4-8-6-17(14,15)7-9(8)5-11/h3-7H2,1H3
InChIKeyJXEDBQLLFQENOA-UHFFFAOYSA-N
XLogP0.73
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate
CID 10641234
ethyl 19-isocyano-2,5,8,11,14-pentaoxatricyclo[13.7.0.017,21]docosa-1(15),16,21-triene-19-carboxylate
CID 11475226
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
(5,6-dichloro-2-ethoxycarbonyl-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314404
(2-ethoxycarbonyl-4-fluoro-1,3-dihydroinden-2-yl)-methylidyneazanium
CID 59314306
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
ethyl 9-isocyano-9-methyl-3,4,5,8-tetrahydro-2H-benzo[7]annulene-4a-carboxylate
CID 153427784
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
ethyl 1,1-dioxo-4-(prop-2-enylamino)thiane-4-carboxylate
CID 62354104
ethyl 4-(4-isocyanophenyl)oxane-4-carboxylate
CID 58538802
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
CID 130429896

Frequently Asked Questions

What is the IUPAC name of ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate?
The IUPAC name of ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate (CID 135014114) is ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate.
What is the SMILES notation for ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate?
The canonical SMILES for ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate is [C-]#[N+]C1(C(=O)OCC)CC2=C(C1)CS(=O)(=O)C2.
What is the InChIKey of ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate?
The InChIKey is JXEDBQLLFQENOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-16-10(13)11(12-2)4-8-6-17(14,15)7-9(8)5-11/h3-7H2,1H3.
What are the key properties of ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate?
ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-isocyano-2,2-dioxo-1,3,4,6-tetrahydrocyclopenta[c]thiophene-5-carboxylate is sourced from PubChem (CID 135014114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).