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

C14H19ClN2O2S — CID 117248986

IUPACmethyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate
SMILESCOC(=O)C1CCn2c(C3CCSCC3)nc(Cl)c2C1
InChIInChI=1S/C14H19ClN2O2S/c1-19-14(18)10-2-5-17-11(8-10)12(15)16-13(17)9-3-6-20-7-4-9/h9-10H,2-8H2,1H3
InChIKeySILMEAJKMCAHNL-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.88
Rot. Bonds2

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

methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate (PubChem CID 117248986) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate
PubChem CID117248986
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Namemethyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate
SMILESCOC(=O)C1CCn2c(C3CCSCC3)nc(Cl)c2C1
InChIInChI=1S/C14H19ClN2O2S/c1-19-14(18)10-2-5-17-11(8-10)12(15)16-13(17)9-3-6-20-7-4-9/h9-10H,2-8H2,1H3
InChIKeySILMEAJKMCAHNL-UHFFFAOYSA-N
XLogP2.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate?
The IUPAC name of methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate (CID 117248986) is methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate is COC(=O)C1CCn2c(C3CCSCC3)nc(Cl)c2C1.
What is the InChIKey of methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate?
The InChIKey is SILMEAJKMCAHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-19-14(18)10-2-5-17-11(8-10)12(15)16-13(17)9-3-6-20-7-4-9/h9-10H,2-8H2,1H3.
What are the key properties of methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate?
methyl 1-chloro-3-(thian-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate has a molecular weight of 314.84 g/mol, XLogP of 2.88, 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)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-7-carboxylate is sourced from PubChem (CID 117248986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).