2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C11H15N3OS — CID 136941556

IUPAC2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCS2)nc2c1CCNC2
InChIInChI=1S/C11H15N3OS/c15-11-7-3-4-12-6-8(7)13-10(14-11)9-2-1-5-16-9/h9,12H,1-6H2,(H,13,14,15)
InChIKeyMECYBIXJZIIKAC-UHFFFAOYSA-N
MW237.33 g/mol
LogP0.98
Rot. Bonds1

About 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136941556) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136941556
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCS2)nc2c1CCNC2
InChIInChI=1S/C11H15N3OS/c15-11-7-3-4-12-6-8(7)13-10(14-11)9-2-1-5-16-9/h9,12H,1-6H2,(H,13,14,15)
InChIKeyMECYBIXJZIIKAC-UHFFFAOYSA-N
XLogP0.98
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 ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(thian-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941325
2-(4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941583
4-propyl-2-(thiolan-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742641
2-(2,3-dihydro-1H-inden-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941472
2-methyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135741595
2-(cyclohexylamino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136965762
4-hydroxy-5-iodo-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 80621561
5-bromo-4-cyclopentyl-2-(thian-2-yl)-1H-pyrimidin-6-one
CID 136729636
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941656
2-(2,3-dihydro-1-benzofuran-3-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941592
6-bromo-7-fluoro-2-[(2R)-thiolan-2-yl]-3H-quinazolin-4-one
CID 136743812
2-(thiolan-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738356

Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136941556) is 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CCCS2)nc2c1CCNC2.
What is the InChIKey of 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MECYBIXJZIIKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c15-11-7-3-4-12-6-8(7)13-10(14-11)9-2-1-5-16-9/h9,12H,1-6H2,(H,13,14,15).
What are the key properties of 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 237.33 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).