ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

C21H23N3O6S — CID 162650652

IUPACethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H23N3O6S/c1-5-30-21(26)24-7-6-12-15(10-24)31-20-16(12)19(25)22-18(23-20)11-8-13(27-2)17(29-4)14(9-11)28-3/h8-9H,5-7,10H2,1-4H3,(H,22,23,25)
InChIKeyVETXQLSOFOUNKT-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.19
Rot. Bonds5

About ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate

ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (PubChem CID 162650652) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
PubChem CID162650652
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Nameethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C21H23N3O6S/c1-5-30-21(26)24-7-6-12-15(10-24)31-20-16(12)19(25)22-18(23-20)11-8-13(27-2)17(29-4)14(9-11)28-3/h8-9H,5-7,10H2,1-4H3,(H,22,23,25)
InChIKeyVETXQLSOFOUNKT-UHFFFAOYSA-N
XLogP3.19
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The IUPAC name of ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (CID 162650652) is ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.
What is the SMILES notation for ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The canonical SMILES for ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is CCOC(=O)N1CCc2c(sc3nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c(=O)c23)C1.
What is the InChIKey of ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The InChIKey is VETXQLSOFOUNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-5-30-21(26)24-7-6-12-15(10-24)31-20-16(12)19(25)22-18(23-20)11-8-13(27-2)17(29-4)14(9-11)28-3/h8-9H,5-7,10H2,1-4H3,(H,22,23,25).
What are the key properties of ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-(3,4,5-trimethoxyphenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate is sourced from PubChem (CID 162650652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).