ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate

C21H18N2O6S4 — CID 163673677

IUPACethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate
SMILESCCOC(=O)C(C#N)=C1Sc2c(OC)c3c(c(OC)c2S1)SC1C(S3)C1(C#N)C(=O)OCC
InChIInChI=1S/C21H18N2O6S4/c1-5-28-18(24)9(7-22)19-32-14-10(26-3)12-13(11(27-4)15(14)33-19)31-17-16(30-12)21(17,8-23)20(25)29-6-2/h16-17H,5-6H2,1-4H3/b19-9-
InChIKeyJETLAUCBCIJNRR-OCKHKDLRSA-N
MW522.65 g/mol
LogP4.22
Rot. Bonds6

About ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate

ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate (PubChem CID 163673677) has the molecular formula C21H18N2O6S4 and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate
PubChem CID163673677
Molecular FormulaC21H18N2O6S4
Molecular Weight522.65 g/mol
Exact Mass522.00
IUPAC Nameethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate
SMILESCCOC(=O)C(C#N)=C1Sc2c(OC)c3c(c(OC)c2S1)SC1C(S3)C1(C#N)C(=O)OCC
InChIInChI=1S/C21H18N2O6S4/c1-5-28-18(24)9(7-22)19-32-14-10(26-3)12-13(11(27-4)15(14)33-19)31-17-16(30-12)21(17,8-23)20(25)29-6-2/h16-17H,5-6H2,1-4H3/b19-9-
InChIKeyJETLAUCBCIJNRR-OCKHKDLRSA-N
XLogP4.22
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate?
The IUPAC name of ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate (CID 163673677) is ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate.
What is the SMILES notation for ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate?
The canonical SMILES for ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate is CCOC(=O)C(C#N)=C1Sc2c(OC)c3c(c(OC)c2S1)SC1C(S3)C1(C#N)C(=O)OCC.
What is the InChIKey of ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate?
The InChIKey is JETLAUCBCIJNRR-OCKHKDLRSA-N. The full InChI is InChI=1S/C21H18N2O6S4/c1-5-28-18(24)9(7-22)19-32-14-10(26-3)12-13(11(27-4)15(14)33-19)31-17-16(30-12)21(17,8-23)20(25)29-6-2/h16-17H,5-6H2,1-4H3/b19-9-.
What are the key properties of ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate?
ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-cyano-5-(1-cyano-2-ethoxy-2-oxoethylidene)-2,8-dimethoxy-4,6,10,14-tetrathiatetracyclo[7.5.0.03,7.011,13]tetradeca-1,3(7),8-triene-12-carboxylate is sourced from PubChem (CID 163673677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).