7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one

C20H13F3N2OS — CID 30849670

IUPAC7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2scc(-c3ccccc3)c2ncn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2OS/c21-20(22,23)15-8-4-5-13(9-15)10-25-12-24-17-16(11-27-18(17)19(25)26)14-6-2-1-3-7-14/h1-9,11-12H,10H2
InChIKeyICCZEXMFTQHFAW-UHFFFAOYSA-N
MW386.40 g/mol
LogP5.19
Rot. Bonds3

About 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one

7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 30849670) has the molecular formula C20H13F3N2OS and a molecular weight of 386.40 g/mol. Its IUPAC name is 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID30849670
Molecular FormulaC20H13F3N2OS
Molecular Weight386.40 g/mol
Exact Mass386.07
IUPAC Name7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2scc(-c3ccccc3)c2ncn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2OS/c21-20(22,23)15-8-4-5-13(9-15)10-25-12-24-17-16(11-27-18(17)19(25)26)14-6-2-1-3-7-14/h1-9,11-12H,10H2
InChIKeyICCZEXMFTQHFAW-UHFFFAOYSA-N
XLogP5.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-methylphenyl)-3-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 51364671
3-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 4809358
7-(4-methylphenyl)-3-(pyridin-3-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53035229
7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 30849287
7-(3-chlorophenyl)-3-[(2-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 30849827
3-[(3-chlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685652
3-benzyl-6-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-one
CID 11604718
7-(4-fluorophenyl)-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 53035266
N-benzyl-2-[7-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]acetamide
CID 30850055
N-(3-methylsulfanylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849647
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-7-phenylthieno[3,2-d]pyrimidin-3-yl)acetamide
CID 30849624
3-(4-fluorophenyl)-6-[[3-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7159391

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one (CID 30849670) is 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2scc(-c3ccccc3)c2ncn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ICCZEXMFTQHFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2OS/c21-20(22,23)15-8-4-5-13(9-15)10-25-12-24-17-16(11-27-18(17)19(25)26)14-6-2-1-3-7-14/h1-9,11-12H,10H2.
What are the key properties of 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one?
7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 386.40 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-3-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 30849670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).