3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C17H10BrF3N2OS — CID 71898114

IUPAC3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CCC2=Cc1csc(Br)c1
InChIInChI=1S/C17H10BrF3N2OS/c18-14-6-9(8-25-14)5-10-3-4-23-15(10)22-13-7-11(17(19,20)21)1-2-12(13)16(23)24/h1-2,5-8H,3-4H2
InChIKeyLMKZVEOJOUBUDY-UHFFFAOYSA-N
MW427.25 g/mol
LogP5.18
Rot. Bonds1

About 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 71898114) has the molecular formula C17H10BrF3N2OS and a molecular weight of 427.25 g/mol. Its IUPAC name is 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID71898114
Molecular FormulaC17H10BrF3N2OS
Molecular Weight427.25 g/mol
Exact Mass425.96
IUPAC Name3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CCC2=Cc1csc(Br)c1
InChIInChI=1S/C17H10BrF3N2OS/c18-14-6-9(8-25-14)5-10-3-4-23-15(10)22-13-7-11(17(19,20)21)1-2-12(13)16(23)24/h1-2,5-8H,3-4H2
InChIKeyLMKZVEOJOUBUDY-UHFFFAOYSA-N
XLogP5.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.25
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 71898114) is 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(C(F)(F)F)cc2nc2n1CCC2=Cc1csc(Br)c1.
What is the InChIKey of 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is LMKZVEOJOUBUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF3N2OS/c18-14-6-9(8-25-14)5-10-3-4-23-15(10)22-13-7-11(17(19,20)21)1-2-12(13)16(23)24/h1-2,5-8H,3-4H2.
What are the key properties of 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 427.25 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-3-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 71898114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).