methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate

C14H20N2O2S — CID 117248303

IUPACmethyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
SMILESCOC(=O)C1CCc2cnc(C3CCSCC3)n2C1
InChIInChI=1S/C14H20N2O2S/c1-18-14(17)11-2-3-12-8-15-13(16(12)9-11)10-4-6-19-7-5-10/h8,10-11H,2-7,9H2,1H3
InChIKeyJATADQQZSXEALE-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.23
Rot. Bonds2

About methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate

methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate (PubChem CID 117248303) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
PubChem CID117248303
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate
SMILESCOC(=O)C1CCc2cnc(C3CCSCC3)n2C1
InChIInChI=1S/C14H20N2O2S/c1-18-14(17)11-2-3-12-8-15-13(16(12)9-11)10-4-6-19-7-5-10/h8,10-11H,2-7,9H2,1H3
InChIKeyJATADQQZSXEALE-UHFFFAOYSA-N
XLogP2.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-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 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate (CID 117248303) is methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate is COC(=O)C1CCc2cnc(C3CCSCC3)n2C1.
What is the InChIKey of methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate?
The InChIKey is JATADQQZSXEALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-18-14(17)11-2-3-12-8-15-13(16(12)9-11)10-4-6-19-7-5-10/h8,10-11H,2-7,9H2,1H3.
What are the key properties of methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate?
methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 117248303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).