methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate

C15H18N2O2S — CID 117142671

IUPACmethyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate
SMILESCOC(=O)c1cccc2cnc(CC3CCCCS3)n12
InChIInChI=1S/C15H18N2O2S/c1-19-15(18)13-7-4-5-11-10-16-14(17(11)13)9-12-6-2-3-8-20-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3
InChIKeyKYBAISUZNNNMTJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.95
Rot. Bonds3

About methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate

methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate (PubChem CID 117142671) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate
PubChem CID117142671
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Namemethyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate
SMILESCOC(=O)c1cccc2cnc(CC3CCCCS3)n12
InChIInChI=1S/C15H18N2O2S/c1-19-15(18)13-7-4-5-11-10-16-14(17(11)13)9-12-6-2-3-8-20-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3
InChIKeyKYBAISUZNNNMTJ-UHFFFAOYSA-N
XLogP2.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-cyclopentylimidazo[1,5-a]pyridine-5-carboxylate
CID 117142874
[3-(thiolan-2-ylmethyl)imidazo[1,5-a]pyridin-5-yl]methanamine
CID 117140785
methyl 3-(3-hydroxypropyl)imidazo[1,5-a]pyridine-5-carboxylate
CID 117142431
methyl 3-[(2-hydroxyphenyl)methyl]imidazo[1,5-a]pyridine-5-carboxylate
CID 117142779
methyl 3-cyclopropylimidazo[1,5-a]pyridine-5-carboxylate
CID 117142870
6-methoxy-3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine
CID 117138003
3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-6-carboxylic acid
CID 117140239
methyl 3-[(cyclopentylamino)methyl]imidazo[1,2-a]pyridine-5-carboxylate
CID 117255978
methyl 3-(5-methylthiophen-2-yl)imidazo[1,5-a]pyridine-5-carboxylate
CID 117142725
7-bromo-3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine
CID 117144243
methyl 2-[(thian-2-ylmethylamino)methyl]benzoate
CID 80599965
3-(3-methoxypropyl)imidazo[1,5-a]pyridine-5-carboxylic acid
CID 117142430

Frequently Asked Questions

What is the IUPAC name of methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate?
The IUPAC name of methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate (CID 117142671) is methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate is COC(=O)c1cccc2cnc(CC3CCCCS3)n12.
What is the InChIKey of methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate?
The InChIKey is KYBAISUZNNNMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-19-15(18)13-7-4-5-11-10-16-14(17(11)13)9-12-6-2-3-8-20-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3.
What are the key properties of methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate?
methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate has a molecular weight of 290.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(thian-2-ylmethyl)imidazo[1,5-a]pyridine-5-carboxylate is sourced from PubChem (CID 117142671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).