ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate

C18H20N6O4S — CID 2816728

IUPACethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCN(C(=O)OCC)C4)c1N
InChIInChI=1S/C18H20N6O4S/c1-3-27-17(25)11-7-22-24(14(11)19)15-13-10-5-6-23(18(26)28-4-2)8-12(10)29-16(13)21-9-20-15/h7,9H,3-6,8,19H2,1-2H3
InChIKeyMFUGPLXFJQVPDZ-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.15
Rot. Bonds4

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

ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (PubChem CID 2816728) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
PubChem CID2816728
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Nameethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCN(C(=O)OCC)C4)c1N
InChIInChI=1S/C18H20N6O4S/c1-3-27-17(25)11-7-22-24(14(11)19)15-13-10-5-6-23(18(26)28-4-2)8-12(10)29-16(13)21-9-20-15/h7,9H,3-6,8,19H2,1-2H3
InChIKeyMFUGPLXFJQVPDZ-UHFFFAOYSA-N
XLogP2.15
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The IUPAC name of ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate (CID 2816728) is ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The canonical SMILES for ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is CCOC(=O)c1cnn(-c2ncnc3sc4c(c23)CCN(C(=O)OCC)C4)c1N.
What is the InChIKey of ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
The InChIKey is MFUGPLXFJQVPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-3-27-17(25)11-7-22-24(14(11)19)15-13-10-5-6-23(18(26)28-4-2)8-12(10)29-16(13)21-9-20-15/h7,9H,3-6,8,19H2,1-2H3.
What are the key properties of ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate?
ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate is sourced from PubChem (CID 2816728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).