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

C20H20BrN3O5S — CID 162657772

IUPACethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-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(Br)c(OC)c(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C20H20BrN3O5S/c1-4-29-20(26)24-6-5-11-14(9-24)30-19-15(11)18(25)22-17(23-19)10-7-12(21)16(28-3)13(8-10)27-2/h7-8H,4-6,9H2,1-3H3,(H,22,23,25)
InChIKeyDTDPRYPGXLQTLC-UHFFFAOYSA-N
MW494.37 g/mol
LogP3.95
Rot. Bonds4

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

ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (PubChem CID 162657772) has the molecular formula C20H20BrN3O5S and a molecular weight of 494.37 g/mol. Its IUPAC name is ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
PubChem CID162657772
Molecular FormulaC20H20BrN3O5S
Molecular Weight494.37 g/mol
Exact Mass493.03
IUPAC Nameethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-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(Br)c(OC)c(OC)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C20H20BrN3O5S/c1-4-29-20(26)24-6-5-11-14(9-24)30-19-15(11)18(25)22-17(23-19)10-7-12(21)16(28-3)13(8-10)27-2/h7-8H,4-6,9H2,1-3H3,(H,22,23,25)
InChIKeyDTDPRYPGXLQTLC-UHFFFAOYSA-N
XLogP3.95
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-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 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-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 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (CID 162657772) is ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-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 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-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 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-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(Br)c(OC)c(OC)c4)[nH]c(=O)c23)C1.
What is the InChIKey of ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
The InChIKey is DTDPRYPGXLQTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O5S/c1-4-29-20(26)24-6-5-11-14(9-24)30-19-15(11)18(25)22-17(23-19)10-7-12(21)16(28-3)13(8-10)27-2/h7-8H,4-6,9H2,1-3H3,(H,22,23,25).
What are the key properties of ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate?
ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-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 494.37 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromo-4,5-dimethoxyphenyl)-3-oxo-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 162657772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).