ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate

C21H20N4O4S2 — CID 2816656

IUPACethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccc(OC)cc2)CS4)C1
InChIInChI=1S/C21H20N4O4S2/c1-3-29-21(27)24-9-8-14-16(10-24)31-18-17(14)19(26)25-20(22-18)30-11-15(23-25)12-4-6-13(28-2)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyJMUWVQXMUNHEQY-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.34
Rot. Bonds3

About ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate

ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate (PubChem CID 2816656) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate
PubChem CID2816656
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Nameethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccc(OC)cc2)CS4)C1
InChIInChI=1S/C21H20N4O4S2/c1-3-29-21(27)24-9-8-14-16(10-24)31-18-17(14)19(26)25-20(22-18)30-11-15(23-25)12-4-6-13(28-2)7-5-12/h4-7H,3,8-11H2,1-2H3
InChIKeyJMUWVQXMUNHEQY-UHFFFAOYSA-N
XLogP3.34
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate?
The IUPAC name of ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate (CID 2816656) is ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate.
What is the SMILES notation for ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate?
The canonical SMILES for ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate is CCOC(=O)N1CCc2c(sc3nc4n(c(=O)c23)N=C(c2ccc(OC)cc2)CS4)C1.
What is the InChIKey of ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate?
The InChIKey is JMUWVQXMUNHEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-3-29-21(27)24-9-8-14-16(10-24)31-18-17(14)19(26)25-20(22-18)30-11-15(23-25)12-4-6-13(28-2)7-5-12/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate?
ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methoxyphenyl)-9-oxo-4,17-dithia-2,7,8,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraene-14-carboxylate is sourced from PubChem (CID 2816656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).