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

C19H19N3O5S — CID 162667665

IUPACethyl 5-(3-hydroxy-4-methoxyphenyl)-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(-c4ccc(OC)c(O)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H19N3O5S/c1-3-27-19(25)22-7-6-11-14(9-22)28-18-15(11)17(24)20-16(21-18)10-4-5-13(26-2)12(23)8-10/h4-5,8,23H,3,6-7,9H2,1-2H3,(H,20,21,24)
InChIKeySVJVXGRBTOEMLM-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.88
Rot. Bonds3

About ethyl 5-(3-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (PubChem CID 162667665) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is ethyl 5-(3-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
PubChem CID162667665
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Nameethyl 5-(3-hydroxy-4-methoxyphenyl)-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(-c4ccc(OC)c(O)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C19H19N3O5S/c1-3-27-19(25)22-7-6-11-14(9-22)28-18-15(11)17(24)20-16(21-18)10-4-5-13(26-2)12(23)8-10/h4-5,8,23H,3,6-7,9H2,1-2H3,(H,20,21,24)
InChIKeySVJVXGRBTOEMLM-UHFFFAOYSA-N
XLogP2.88
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(3-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate (CID 162667665) is ethyl 5-(3-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-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(-c4ccc(OC)c(O)c4)[nH]c(=O)c23)C1.
What is the InChIKey of ethyl 5-(3-hydroxy-4-methoxyphenyl)-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 SVJVXGRBTOEMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-3-27-19(25)22-7-6-11-14(9-22)28-18-15(11)17(24)20-16(21-18)10-4-5-13(26-2)12(23)8-10/h4-5,8,23H,3,6-7,9H2,1-2H3,(H,20,21,24).
What are the key properties of ethyl 5-(3-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-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 401.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-hydroxy-4-methoxyphenyl)-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 162667665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).