9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

C20H14BrF3N2O2S — CID 67447571

IUPAC9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCOc1cc(Br)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C20H14BrF3N2O2S/c1-28-13-8-12(21)16-15(11-6-7-29-17(11)19(27)26-16)14(13)9-2-4-10(5-3-9)18(25)20(22,23)24/h2-8,18H,25H2,1H3,(H,26,27)
InChIKeyVFKPCRHUQGCDEA-UHFFFAOYSA-N
MW483.31 g/mol
LogP5.74
Rot. Bonds3

About 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67447571) has the molecular formula C20H14BrF3N2O2S and a molecular weight of 483.31 g/mol. Its IUPAC name is 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
PubChem CID67447571
Molecular FormulaC20H14BrF3N2O2S
Molecular Weight483.31 g/mol
Exact Mass481.99
IUPAC Name9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCOc1cc(Br)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(N)C(F)(F)F)cc1
InChIInChI=1S/C20H14BrF3N2O2S/c1-28-13-8-12(21)16-15(11-6-7-29-17(11)19(27)26-16)14(13)9-2-4-10(5-3-9)18(25)20(22,23)24/h2-8,18H,25H2,1H3,(H,26,27)
InChIKeyVFKPCRHUQGCDEA-UHFFFAOYSA-N
XLogP5.74
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.31
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (CID 67447571) is 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is COc1cc(Br)c2[nH]c(=O)c3sccc3c2c1-c1ccc(C(N)C(F)(F)F)cc1.
What is the InChIKey of 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is VFKPCRHUQGCDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N2O2S/c1-28-13-8-12(21)16-15(11-6-7-29-17(11)19(27)26-16)14(13)9-2-4-10(5-3-9)18(25)20(22,23)24/h2-8,18H,25H2,1H3,(H,26,27).
What are the key properties of 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 483.31 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-6-bromo-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67447571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).