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

C13H14F3N3OS — CID 135882477

IUPAC2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC[C@@H](C(F)(F)F)C2)nc2ccsc12
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)8-2-1-4-19(6-8)7-10-17-9-3-5-21-11(9)12(20)18-10/h3,5,8H,1-2,4,6-7H2,(H,17,18,20)/t8-/m1/s1
InChIKeyFCDQJJLKSBRCPI-MRVPVSSYSA-N
MW317.34 g/mol
LogP2.76
Rot. Bonds2

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

2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135882477) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135882477
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(CN2CCC[C@@H](C(F)(F)F)C2)nc2ccsc12
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)8-2-1-4-19(6-8)7-10-17-9-3-5-21-11(9)12(20)18-10/h3,5,8H,1-2,4,6-7H2,(H,17,18,20)/t8-/m1/s1
InChIKeyFCDQJJLKSBRCPI-MRVPVSSYSA-N
XLogP2.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136811801
2-[[(3R)-3-methylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869251
2-(piperidin-1-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135496263
2-[[3-(3,4-difluorophenyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 167890460
2-[(3-methyl-4-oxopiperidin-1-yl)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136997126
2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 157017465
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253
2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135625070
2-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135819516
2-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136924583
2-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137048520
4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916989

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135882477) is 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(CN2CCC[C@@H](C(F)(F)F)C2)nc2ccsc12.
What is the InChIKey of 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FCDQJJLKSBRCPI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14F3N3OS/c14-13(15,16)8-2-1-4-19(6-8)7-10-17-9-3-5-21-11(9)12(20)18-10/h3,5,8H,1-2,4,6-7H2,(H,17,18,20)/t8-/m1/s1.
What are the key properties of 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 317.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-(trifluoromethyl)piperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135882477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).