2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C13H15N3O2S — CID 136997126

IUPAC2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1CN(Cc2nc3ccsc3c(=O)[nH]2)CCC1=O
InChIInChI=1S/C13H15N3O2S/c1-8-6-16(4-2-10(8)17)7-11-14-9-3-5-19-12(9)13(18)15-11/h3,5,8H,2,4,6-7H2,1H3,(H,14,15,18)
InChIKeyNDDSNWCRRAXYAQ-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.40
Rot. Bonds2

About 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136997126) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136997126
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1CN(Cc2nc3ccsc3c(=O)[nH]2)CCC1=O
InChIInChI=1S/C13H15N3O2S/c1-8-6-16(4-2-10(8)17)7-11-14-9-3-5-19-12(9)13(18)15-11/h3,5,8H,2,4,6-7H2,1H3,(H,14,15,18)
InChIKeyNDDSNWCRRAXYAQ-UHFFFAOYSA-N
XLogP1.40
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625070
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135882477
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157017465
2-[[(2R)-2-methylpiperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137078252
2-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 167890460
2-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136924583
2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136545765
2-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137079287

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136997126) is 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CC1CN(Cc2nc3ccsc3c(=O)[nH]2)CCC1=O.
What is the InChIKey of 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NDDSNWCRRAXYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-6-16(4-2-10(8)17)7-11-14-9-3-5-19-12(9)13(18)15-11/h3,5,8H,2,4,6-7H2,1H3,(H,14,15,18).
What are the key properties of 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 277.35 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136997126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).