6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one

C19H15BrFNOS — CID 43957305

IUPAC6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one
SMILESCC1CCc2cc(F)ccc2N1c1csc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H15BrFNOS/c1-11-2-3-12-8-14(21)5-6-16(12)22(11)17-10-24-18-7-4-13(20)9-15(18)19(17)23/h4-11H,2-3H2,1H3
InChIKeyLLGNTJICUBWRSK-UHFFFAOYSA-N
MW404.30 g/mol
LogP5.64
Rot. Bonds1

About 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one

6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one (PubChem CID 43957305) has the molecular formula C19H15BrFNOS and a molecular weight of 404.30 g/mol. Its IUPAC name is 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one.

Molecular Properties

Compound Name6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one
PubChem CID43957305
Molecular FormulaC19H15BrFNOS
Molecular Weight404.30 g/mol
Exact Mass403.00
IUPAC Name6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one
SMILESCC1CCc2cc(F)ccc2N1c1csc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H15BrFNOS/c1-11-2-3-12-8-14(21)5-6-16(12)22(11)17-10-24-18-7-4-13(20)9-15(18)19(17)23/h4-11H,2-3H2,1H3
InChIKeyLLGNTJICUBWRSK-UHFFFAOYSA-N
XLogP5.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.30
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one?
The IUPAC name of 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one (CID 43957305) is 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one.
What is the SMILES notation for 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one?
The canonical SMILES for 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one is CC1CCc2cc(F)ccc2N1c1csc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one?
The InChIKey is LLGNTJICUBWRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNOS/c1-11-2-3-12-8-14(21)5-6-16(12)22(11)17-10-24-18-7-4-13(20)9-15(18)19(17)23/h4-11H,2-3H2,1H3.
What are the key properties of 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one?
6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one has a molecular weight of 404.30 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)thiochromen-4-one is sourced from PubChem (CID 43957305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).