2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one

C13H16N2OS — CID 117133909

IUPAC2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one
SMILESO=c1ccn2cc(CC3CCSCC3)[nH]c2c1
InChIInChI=1S/C13H16N2OS/c16-12-1-4-15-9-11(14-13(15)8-12)7-10-2-5-17-6-3-10/h1,4,8-10,14H,2-3,5-7H2
InChIKeyOOJLMYGTHOVZJD-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.31
Rot. Bonds2

About 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one

2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one (PubChem CID 117133909) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one.

Molecular Properties

Compound Name2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one
PubChem CID117133909
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one
SMILESO=c1ccn2cc(CC3CCSCC3)[nH]c2c1
InChIInChI=1S/C13H16N2OS/c16-12-1-4-15-9-11(14-13(15)8-12)7-10-2-5-17-6-3-10/h1,4,8-10,14H,2-3,5-7H2
InChIKeyOOJLMYGTHOVZJD-UHFFFAOYSA-N
XLogP2.31
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one?
The IUPAC name of 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one (CID 117133909) is 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one.
What is the SMILES notation for 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one?
The canonical SMILES for 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one is O=c1ccn2cc(CC3CCSCC3)[nH]c2c1.
What is the InChIKey of 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one?
The InChIKey is OOJLMYGTHOVZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c16-12-1-4-15-9-11(14-13(15)8-12)7-10-2-5-17-6-3-10/h1,4,8-10,14H,2-3,5-7H2.
What are the key properties of 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one?
2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one has a molecular weight of 248.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylmethyl)-1H-imidazo[1,2-a]pyridin-7-one is sourced from PubChem (CID 117133909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).