3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one

C17H14ClF3N2OS — CID 69075639

IUPAC3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(-c3ccc(Cl)cc3)c(CCCC(F)(F)F)nc12
InChIInChI=1S/C17H14ClF3N2OS/c1-10-9-25-15-14(10)22-13(3-2-8-17(19,20)21)23(16(15)24)12-6-4-11(18)5-7-12/h4-7,9H,2-3,8H2,1H3
InChIKeyPWUACAIUICLJAO-UHFFFAOYSA-N
MW386.83 g/mol
LogP5.29
Rot. Bonds4

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

3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 69075639) has the molecular formula C17H14ClF3N2OS and a molecular weight of 386.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID69075639
Molecular FormulaC17H14ClF3N2OS
Molecular Weight386.83 g/mol
Exact Mass386.05
IUPAC Name3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one
SMILESCc1csc2c(=O)n(-c3ccc(Cl)cc3)c(CCCC(F)(F)F)nc12
InChIInChI=1S/C17H14ClF3N2OS/c1-10-9-25-15-14(10)22-13(3-2-8-17(19,20)21)23(16(15)24)12-6-4-11(18)5-7-12/h4-7,9H,2-3,8H2,1H3
InChIKeyPWUACAIUICLJAO-UHFFFAOYSA-N
XLogP5.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.83
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(4-chlorophenyl)-7-methyl-2-(3,3,3-trifluoropropylsulfanyl)thieno[3,2-d]pyrimidin-4-one
CID 69439549
3-(4-fluorophenyl)-2-(2-methoxyphenoxy)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 24959370
1-(4-chlorophenyl)-9-phenyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one;1-(4-chlorophenyl)-9-phenyl-2-(3,3,3-trifluoropropylsulfanyl)purin-6-one
CID 87892177
1-(4-chlorophenyl)-9-ethyl-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891515
1-(4-chlorophenyl)-9-(2,2-difluoroethyl)-2-(4,4,4-trifluoro-3-methylbutyl)purin-6-one
CID 24891468
3-(4-chlorophenyl)-2-[(2-methylanilino)methyl]quinazolin-4-one
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2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(4-chlorophenyl)-9-methylpurin-6-one
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1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
CID 69080388
CID 87756550
CID 87756550
3-phenyl-2-propylthieno[3,2-d]pyrimidin-4-one
CID 144812168
4-butyl-13-(dimethylamino)-5-(4-ethylphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 11654379
7-methyl-2-[4-(trifluoromethyl)phenyl]thieno[3,2-d][1,3]oxazin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one (CID 69075639) is 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one is Cc1csc2c(=O)n(-c3ccc(Cl)cc3)c(CCCC(F)(F)F)nc12.
What is the InChIKey of 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is PWUACAIUICLJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2OS/c1-10-9-25-15-14(10)22-13(3-2-8-17(19,20)21)23(16(15)24)12-6-4-11(18)5-7-12/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 386.83 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methyl-2-(4,4,4-trifluorobutyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 69075639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).