ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate

C23H27N3O4S — CID 46258669

IUPACethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCCn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CN(C(=O)OCC)CC3
InChIInChI=1S/C23H27N3O4S/c1-4-12-25-21-19(17-11-13-24(14-18(17)31-21)23(29)30-6-3)20(27)26(22(25)28)16-9-7-15(5-2)8-10-16/h7-10H,4-6,11-14H2,1-3H3
InChIKeyUHGBARGEQAQPPV-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.70
Rot. Bonds5

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

ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 46258669) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID46258669
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Nameethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
SMILESCCCn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CN(C(=O)OCC)CC3
InChIInChI=1S/C23H27N3O4S/c1-4-12-25-21-19(17-11-13-24(14-18(17)31-21)23(29)30-6-3)20(27)26(22(25)28)16-9-7-15(5-2)8-10-16/h7-10H,4-6,11-14H2,1-3H3
InChIKeyUHGBARGEQAQPPV-UHFFFAOYSA-N
XLogP3.70
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-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 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 46258669) is ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-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 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is CCCn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CN(C(=O)OCC)CC3.
What is the InChIKey of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is UHGBARGEQAQPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-12-25-21-19(17-11-13-24(14-18(17)31-21)23(29)30-6-3)20(27)26(22(25)28)16-9-7-15(5-2)8-10-16/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethylphenyl)-3,5-dioxo-6-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 46258669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).