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

C18H18FN3O3S — CID 3826713

IUPACethyl 5-(2-fluorophenyl)-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(c2ccccc2F)N3)C1
InChIInChI=1S/C18H18FN3O3S/c1-2-25-18(24)22-8-7-11-13(9-22)26-17-14(11)16(23)20-15(21-17)10-5-3-4-6-12(10)19/h3-6,15,21H,2,7-9H2,1H3,(H,20,23)
InChIKeyFGYPRASCGCFVSV-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.26
Rot. Bonds2

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

ethyl 5-(2-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 3826713) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 5-(2-fluorophenyl)-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-(2-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID3826713
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Nameethyl 5-(2-fluorophenyl)-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(c2ccccc2F)N3)C1
InChIInChI=1S/C18H18FN3O3S/c1-2-25-18(24)22-8-7-11-13(9-22)26-17-14(11)16(23)20-15(21-17)10-5-3-4-6-12(10)19/h3-6,15,21H,2,7-9H2,1H3,(H,20,23)
InChIKeyFGYPRASCGCFVSV-UHFFFAOYSA-N
XLogP3.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 3826713) is ethyl 5-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-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(c2ccccc2F)N3)C1.
What is the InChIKey of ethyl 5-(2-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is FGYPRASCGCFVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-2-25-18(24)22-8-7-11-13(9-22)26-17-14(11)16(23)20-15(21-17)10-5-3-4-6-12(10)19/h3-6,15,21H,2,7-9H2,1H3,(H,20,23).
What are the key properties of ethyl 5-(2-fluorophenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 5-(2-fluorophenyl)-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 375.43 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-fluorophenyl)-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 3826713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).