methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate

C15H9F3N2O4S — CID 169238133

IUPACmethyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(-n2c(=O)[nH]c(=O)c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C15H9F3N2O4S/c1-24-13(22)7-4-11(25-6-7)20-10-5-8(15(16,17)18)2-3-9(10)12(21)19-14(20)23/h2-6H,1H3,(H,19,21,23)
InChIKeyDAYPISMAQXFXOQ-UHFFFAOYSA-N
MW370.31 g/mol
LogP2.55
Rot. Bonds2

About methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate

methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate (PubChem CID 169238133) has the molecular formula C15H9F3N2O4S and a molecular weight of 370.31 g/mol. Its IUPAC name is methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate
PubChem CID169238133
Molecular FormulaC15H9F3N2O4S
Molecular Weight370.31 g/mol
Exact Mass370.02
IUPAC Namemethyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(-n2c(=O)[nH]c(=O)c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C15H9F3N2O4S/c1-24-13(22)7-4-11(25-6-7)20-10-5-8(15(16,17)18)2-3-9(10)12(21)19-14(20)23/h2-6H,1H3,(H,19,21,23)
InChIKeyDAYPISMAQXFXOQ-UHFFFAOYSA-N
XLogP2.55
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(trifluoromethyl)-1-[2-(trifluoromethyl)-3-pyridinyl]quinazoline-2,4-dione
CID 154929330
methyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 22017497
methyl 4-amino-1-(4-hydroxyphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207314
methyl 4-amino-1-(1-benzothiophen-5-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207148
dimethyl 4-oxo-7-(trifluoromethyl)-1H-quinoline-2,3-dicarboxylate
CID 18929856
1-[(E)-N-(methylideneamino)-C-[(Z)-prop-1-enyl]carbonimidoyl]-7-(trifluoromethyl)quinazoline-2,4-dione
CID 166761743
methyl 5-piperazin-1-ylthiophene-3-carboxylate
CID 131313272
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 2741057
methyl 2-amino-6-(trifluoromethyl)-1H-indole-3-carboxylate
CID 614749
methyl 4-amino-1-(2,4-dimethylphenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207237
methyl 4-amino-1-(6-amino-2-methyl-3-pyridinyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207365
methyl 4-amino-1-(1H-indol-4-yl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 169207061

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate (CID 169238133) is methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate is COC(=O)c1csc(-n2c(=O)[nH]c(=O)c3ccc(C(F)(F)F)cc32)c1.
What is the InChIKey of methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate?
The InChIKey is DAYPISMAQXFXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O4S/c1-24-13(22)7-4-11(25-6-7)20-10-5-8(15(16,17)18)2-3-9(10)12(21)19-14(20)23/h2-6H,1H3,(H,19,21,23).
What are the key properties of methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate?
methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate has a molecular weight of 370.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2,4-dioxo-7-(trifluoromethyl)quinazolin-1-yl]thiophene-3-carboxylate is sourced from PubChem (CID 169238133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).