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

C20H23N3O6S — CID 3486497

IUPACethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2cc(OC)c(O)c(OC)c2)N3)C1
InChIInChI=1S/C20H23N3O6S/c1-4-29-20(26)23-6-5-11-14(9-23)30-19-15(11)18(25)21-17(22-19)10-7-12(27-2)16(24)13(8-10)28-3/h7-8,17,22,24H,4-6,9H2,1-3H3,(H,21,25)
InChIKeyLPSWSAFPWALVKY-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.84
Rot. Bonds4

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

ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 3486497) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID3486497
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Nameethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2cc(OC)c(O)c(OC)c2)N3)C1
InChIInChI=1S/C20H23N3O6S/c1-4-29-20(26)23-6-5-11-14(9-23)30-19-15(11)18(25)21-17(22-19)10-7-12(27-2)16(24)13(8-10)28-3/h7-8,17,22,24H,4-6,9H2,1-3H3,(H,21,25)
InChIKeyLPSWSAFPWALVKY-UHFFFAOYSA-N
XLogP2.84
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 3486497) is ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.
What is the SMILES notation for ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCOC(=O)N1CCc2c(sc3c2C(=O)NC(c2cc(OC)c(O)c(OC)c2)N3)C1.
What is the InChIKey of ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is LPSWSAFPWALVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-4-29-20(26)23-6-5-11-14(9-23)30-19-15(11)18(25)21-17(22-19)10-7-12(27-2)16(24)13(8-10)28-3/h7-8,17,22,24H,4-6,9H2,1-3H3,(H,21,25).
What are the key properties of ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 3486497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).