methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate

C16H15N5O2S — CID 53388192

IUPACmethyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C16H15N5O2S/c1-23-15(22)11-5-3-7-13(18-11)19-16-20-14-9-8-17-21-10(9)4-2-6-12(14)24-16/h3,5,7-8H,2,4,6H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyMDKSGTAVWYJXII-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.95
Rot. Bonds3

About methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate

methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate (PubChem CID 53388192) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate
PubChem CID53388192
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Namemethyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1
InChIInChI=1S/C16H15N5O2S/c1-23-15(22)11-5-3-7-13(18-11)19-16-20-14-9-8-17-21-10(9)4-2-6-12(14)24-16/h3,5,7-8H,2,4,6H2,1H3,(H,17,21)(H,18,19,20)
InChIKeyMDKSGTAVWYJXII-UHFFFAOYSA-N
XLogP2.95
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate (CID 53388192) is methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate is COC(=O)c1cccc(Nc2nc3c(s2)CCCc2[nH]ncc2-3)n1.
What is the InChIKey of methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate?
The InChIKey is MDKSGTAVWYJXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-23-15(22)11-5-3-7-13(18-11)19-16-20-14-9-8-17-21-10(9)4-2-6-12(14)24-16/h3,5,7-8H,2,4,6H2,1H3,(H,17,21)(H,18,19,20).
What are the key properties of methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate?
methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-ylamino)pyridine-2-carboxylate is sourced from PubChem (CID 53388192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).