methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate

C14H15ClN2O2S — CID 117252222

IUPACmethyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2c(C3CCSCC3)nc(Cl)c12
InChIInChI=1S/C14H15ClN2O2S/c1-19-14(18)10-3-2-6-17-11(10)12(15)16-13(17)9-4-7-20-8-5-9/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyNURBFJMTZHUKGP-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.38
Rot. Bonds2

About methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate

methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate (PubChem CID 117252222) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate
PubChem CID117252222
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Namemethyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate
SMILESCOC(=O)c1cccn2c(C3CCSCC3)nc(Cl)c12
InChIInChI=1S/C14H15ClN2O2S/c1-19-14(18)10-3-2-6-17-11(10)12(15)16-13(17)9-4-7-20-8-5-9/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyNURBFJMTZHUKGP-UHFFFAOYSA-N
XLogP3.38
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-6-carboxylate
CID 117251063
methyl 1-chloro-3-(3-methylphenyl)imidazo[1,5-a]pyridine-8-carboxylate
CID 117252465
methyl 1-chloro-3-(5-chlorofuran-2-yl)imidazo[1,5-a]pyridine-8-carboxylate
CID 117252289
methyl 8-chloro-3-piperidin-4-ylimidazo[1,5-a]pyridine-1-carboxylate
CID 117254631
methyl 3-cyclohexylimidazo[1,5-a]pyridine-8-carboxylate
CID 117147778
methyl 2-(thiolan-3-yl)imidazo[1,2-a]pyridine-8-carboxylate
CID 117135873
8-bromo-1-chloro-3-cyclopropylimidazo[1,5-a]pyridine
CID 83903679
methyl 3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117147397
1-chloro-8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyridine
CID 117252272
1-chloro-8-methyl-3-(1-methylpiperidin-4-yl)imidazo[1,5-a]pyridine
CID 117252276
methyl 2-(thian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 117136382
methyl 3-(1-ethylpiperidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
CID 117147420

Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate?
The IUPAC name of methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate (CID 117252222) is methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate.
What is the SMILES notation for methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate?
The canonical SMILES for methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate is COC(=O)c1cccn2c(C3CCSCC3)nc(Cl)c12.
What is the InChIKey of methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate?
The InChIKey is NURBFJMTZHUKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-19-14(18)10-3-2-6-17-11(10)12(15)16-13(17)9-4-7-20-8-5-9/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate?
methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate has a molecular weight of 310.81 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-3-(thian-4-yl)imidazo[1,5-a]pyridine-8-carboxylate is sourced from PubChem (CID 117252222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).