2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine

C16H21N3S2 — CID 117161914

IUPAC2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
SMILESc1cnc2c(c1)nc(C1CCCSC1)n2CC1CCCS1
InChIInChI=1S/C16H21N3S2/c1-6-14-16(17-7-1)19(10-13-5-3-9-21-13)15(18-14)12-4-2-8-20-11-12/h1,6-7,12-13H,2-5,8-11H2
InChIKeyTWERTXSBSKNHGT-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.94
Rot. Bonds3

About 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine

2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine (PubChem CID 117161914) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
PubChem CID117161914
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC Name2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
SMILESc1cnc2c(c1)nc(C1CCCSC1)n2CC1CCCS1
InChIInChI=1S/C16H21N3S2/c1-6-14-16(17-7-1)19(10-13-5-3-9-21-13)15(18-14)12-4-2-8-20-11-12/h1,6-7,12-13H,2-5,8-11H2
InChIKeyTWERTXSBSKNHGT-UHFFFAOYSA-N
XLogP3.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-methylpyrrolidin-3-yl)methyl]-2-(thian-3-yl)imidazo[4,5-b]pyridine
CID 117161816
3-(oxan-2-ylmethyl)-2-(thiolan-3-yl)imidazo[4,5-b]pyridine
CID 117160304
2-(1-ethylpyrrolidin-2-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 117162401
3-propyl-2-(thiolan-3-yl)imidazo[4,5-b]pyridine
CID 117160449
3-(oxan-2-yl)-2-(thian-3-yl)imidazo[4,5-b]pyridine
CID 117161893
3-[2-(thiolan-3-yl)imidazo[4,5-b]pyridin-3-yl]propan-1-ol
CID 117160041
3-(thiolan-2-ylmethyl)-2-thiophen-2-ylimidazo[4,5-b]pyridine
CID 117164349
4-[[2-(thiolan-3-yl)imidazo[4,5-b]pyridin-3-yl]methyl]phenol
CID 117160431
2-pyrrolidin-2-yl-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117162436
2-(oxan-2-yl)-3-(thian-3-ylmethyl)imidazo[4,5-b]pyridine
CID 117162932
2-[2-(thiolan-2-yl)imidazo[4,5-b]pyridin-3-yl]ethanol
CID 117162166
3-(5-methylfuran-2-yl)-2-(thian-3-yl)imidazo[4,5-b]pyridine
CID 117161959

Frequently Asked Questions

What is the IUPAC name of 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine (CID 117161914) is 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine is c1cnc2c(c1)nc(C1CCCSC1)n2CC1CCCS1.
What is the InChIKey of 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine?
The InChIKey is TWERTXSBSKNHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-6-14-16(17-7-1)19(10-13-5-3-9-21-13)15(18-14)12-4-2-8-20-11-12/h1,6-7,12-13H,2-5,8-11H2.
What are the key properties of 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine?
2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine has a molecular weight of 319.50 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-3-yl)-3-(thiolan-2-ylmethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 117161914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).