2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one

C7H9F3N2OS — CID 170906568

IUPAC2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C1NC(C(F)(F)F)NC2CCSC12
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)6-11-3-1-2-14-4(3)5(13)12-6/h3-4,6,11H,1-2H2,(H,12,13)
InChIKeyUUIZUCLGUZAJIL-UHFFFAOYSA-N
MW226.22 g/mol
LogP0.47
Rot. Bonds

About 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one

2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 170906568) has the molecular formula C7H9F3N2OS and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID170906568
Molecular FormulaC7H9F3N2OS
Molecular Weight226.22 g/mol
Exact Mass226.04
IUPAC Name2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C1NC(C(F)(F)F)NC2CCSC12
InChIInChI=1S/C7H9F3N2OS/c8-7(9,10)6-11-3-1-2-14-4(3)5(13)12-6/h3-4,6,11H,1-2H2,(H,12,13)
InChIKeyUUIZUCLGUZAJIL-UHFFFAOYSA-N
XLogP0.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(chloromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one
CID 130136308
6-amino-2-(trifluoromethyl)-1,3-diazinan-4-one
CID 78175987
3-amino-6-(trifluoromethyl)piperidin-2-one
CID 43810944
(5R)-5-(trifluoromethyl)pyrrolidin-2-one
CID 66570764
(4S)-4-(trifluoromethyl)imidazolidin-2-one
CID 91927657
2-(trifluoromethyl)thiolan-3-one
CID 174336178
(4R)-4-(trifluoromethyl)imidazolidin-2-one
CID 99718576
5-[[(3R)-2-oxopyrrolidin-3-yl]amino]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 126482327
6-(trifluoromethyl)piperidin-2-one
CID 57367082
4-(trifluoromethyl)-1,3-diazinan-2-one
CID 57031146
(2R,3S)-2-(4-methoxyphenyl)-3-(trifluoromethyl)thiolane
CID 135044364
2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
CID 18877472

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one (CID 170906568) is 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one is O=C1NC(C(F)(F)F)NC2CCSC12.
What is the InChIKey of 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UUIZUCLGUZAJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2OS/c8-7(9,10)6-11-3-1-2-14-4(3)5(13)12-6/h3-4,6,11H,1-2H2,(H,12,13).
What are the key properties of 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one?
2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 226.22 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-2,3,4a,6,7,7a-hexahydro-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 170906568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).