2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C11H15N3OS — CID 136941325

IUPAC2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCS2)nc2c1CNC2
InChIInChI=1S/C11H15N3OS/c15-11-7-5-12-6-8(7)13-10(14-11)9-3-1-2-4-16-9/h9,12H,1-6H2,(H,13,14,15)
InChIKeyACMXKMOBFUIFGB-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.33
Rot. Bonds1

About 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941325) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941325
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCS2)nc2c1CNC2
InChIInChI=1S/C11H15N3OS/c15-11-7-5-12-6-8(7)13-10(14-11)9-3-1-2-4-16-9/h9,12H,1-6H2,(H,13,14,15)
InChIKeyACMXKMOBFUIFGB-UHFFFAOYSA-N
XLogP1.33
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941556
5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 136729636
4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621561
2-(1,4-oxathian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941240
2-(thian-2-yl)-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739878
2-(1-methylpiperidin-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 137015060
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136992302
2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride
CID 136666284
5-(3-fluorophenyl)-4-hydroxy-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80620344
2-(4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941583
6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one
CID 136743812
5-amino-3-(thian-2-yl)-1H-pyridazin-6-one
CID 117105848

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941325) is 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCS2)nc2c1CNC2.
What is the InChIKey of 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is ACMXKMOBFUIFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c15-11-7-5-12-6-8(7)13-10(14-11)9-3-1-2-4-16-9/h9,12H,1-6H2,(H,13,14,15).
What are the key properties of 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 237.33 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).