(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C17H10BrF3N2OS — CID 51109670

IUPAC(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C/c1cc(Br)cs1
InChIInChI=1S/C17H10BrF3N2OS/c18-11-7-12(25-8-11)5-9-3-4-23-15(9)22-14-6-10(17(19,20)21)1-2-13(14)16(23)24/h1-2,5-8H,3-4H2/b9-5-
InChIKeyJJPVMODGMUIOPR-UITAMQMPSA-N
MW427.25 g/mol
LogP5.18
Rot. Bonds1

About (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 51109670) has the molecular formula C17H10BrF3N2OS and a molecular weight of 427.25 g/mol. Its IUPAC name is (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID51109670
Molecular FormulaC17H10BrF3N2OS
Molecular Weight427.25 g/mol
Exact Mass425.96
IUPAC Name(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C/c1cc(Br)cs1
InChIInChI=1S/C17H10BrF3N2OS/c18-11-7-12(25-8-11)5-9-3-4-23-15(9)22-14-6-10(17(19,20)21)1-2-13(14)16(23)24/h1-2,5-8H,3-4H2/b9-5-
InChIKeyJJPVMODGMUIOPR-UITAMQMPSA-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 (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 51109670) is (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is O=c1c2ccc(C(F)(F)F)cc2nc2n1CC/C2=C/c1cc(Br)cs1.
What is the InChIKey of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is JJPVMODGMUIOPR-UITAMQMPSA-N. The full InChI is InChI=1S/C17H10BrF3N2OS/c18-11-7-12(25-8-11)5-9-3-4-23-15(9)22-14-6-10(17(19,20)21)1-2-13(14)16(23)24/h1-2,5-8H,3-4H2/b9-5-.
What are the key properties of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3Z)-3-[(4-bromothiophen-2-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 (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-6-(trifluoromethyl)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 51109670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).