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

C16H17N3O3S2 — CID 4585167

IUPACethyl 3-oxo-5-thiophen-2-yl-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(c2cccs2)N3)C1
InChIInChI=1S/C16H17N3O3S2/c1-2-22-16(21)19-6-5-9-11(8-19)24-15-12(9)14(20)17-13(18-15)10-4-3-7-23-10/h3-4,7,13,18H,2,5-6,8H2,1H3,(H,17,20)
InChIKeyJICCRRVKCOFPFX-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.18
Rot. Bonds2

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

ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (PubChem CID 4585167) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate
PubChem CID4585167
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Nameethyl 3-oxo-5-thiophen-2-yl-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(c2cccs2)N3)C1
InChIInChI=1S/C16H17N3O3S2/c1-2-22-16(21)19-6-5-9-11(8-19)24-15-12(9)14(20)17-13(18-15)10-4-3-7-23-10/h3-4,7,13,18H,2,5-6,8H2,1H3,(H,17,20)
InChIKeyJICCRRVKCOFPFX-UHFFFAOYSA-N
XLogP3.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The IUPAC name of ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate (CID 4585167) is ethyl 3-oxo-5-thiophen-2-yl-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 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The canonical SMILES for ethyl 3-oxo-5-thiophen-2-yl-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(c2cccs2)N3)C1.
What is the InChIKey of ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
The InChIKey is JICCRRVKCOFPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-2-22-16(21)19-6-5-9-11(8-19)24-15-12(9)14(20)17-13(18-15)10-4-3-7-23-10/h3-4,7,13,18H,2,5-6,8H2,1H3,(H,17,20).
What are the key properties of ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate?
ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-thiophen-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-11-carboxylate is sourced from PubChem (CID 4585167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).