methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate

C14H16N2O4S — CID 117145079

IUPACmethyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(C3CCCCS3(=O)=O)ncc2c1
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)10-5-6-16-11(8-10)9-15-13(16)12-4-2-3-7-21(12,18)19/h5-6,8-9,12H,2-4,7H2,1H3
InChIKeyJNFRBQXWUHINOV-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.76
Rot. Bonds2

About methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate

methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate (PubChem CID 117145079) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate
PubChem CID117145079
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate
SMILESCOC(=O)c1ccn2c(C3CCCCS3(=O)=O)ncc2c1
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)10-5-6-16-11(8-10)9-15-13(16)12-4-2-3-7-21(12,18)19/h5-6,8-9,12H,2-4,7H2,1H3
InChIKeyJNFRBQXWUHINOV-UHFFFAOYSA-N
XLogP1.76
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 117145133
methyl 3-(2-pyrrolidin-1-ylethyl)imidazo[1,5-a]pyridine-7-carboxylate
CID 117145337
methyl 3-(3-hydroxyphenyl)imidazo[1,5-a]pyridine-7-carboxylate
CID 117145291
methyl 3-pyridin-3-ylimidazo[1,5-a]pyridine-7-carboxylate
CID 117145201
2-(8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)thiane 1,1-dioxide
CID 117145442
methyl 3-[(4-chlorophenyl)methyl]imidazo[1,5-a]pyridine-7-carboxylate
CID 117145255
methyl 3-(thian-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate
CID 117145085
3-(1-ethylpiperidin-4-yl)imidazo[1,5-a]pyridine-7-carboxylic acid
CID 117144961
methyl 6-(cyclopentylamino)pyridine-3-carboxylate
CID 154654018
methyl 3-cyclopentylimidazo[1,5-a]pyridine-5-carboxylate
CID 117142874
methyl 3-(2-methoxyphenyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 155234885
methyl 1-iodopyrrolo[2,3-b]pyridine-5-carboxylate
CID 141347109

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate?
The IUPAC name of methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate (CID 117145079) is methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate.
What is the SMILES notation for methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate?
The canonical SMILES for methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate is COC(=O)c1ccn2c(C3CCCCS3(=O)=O)ncc2c1.
What is the InChIKey of methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate?
The InChIKey is JNFRBQXWUHINOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-14(17)10-5-6-16-11(8-10)9-15-13(16)12-4-2-3-7-21(12,18)19/h5-6,8-9,12H,2-4,7H2,1H3.
What are the key properties of methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate?
methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,1-dioxothian-2-yl)imidazo[1,5-a]pyridine-7-carboxylate is sourced from PubChem (CID 117145079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).