5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione

C20H19BrFNO2S — CID 57039057

IUPAC5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione
SMILESCC1(C)CCC2=NC3=C(C(=O)CSC3)C(c3ccc(F)c(Br)c3)C2C1=O
InChIInChI=1S/C20H19BrFNO2S/c1-20(2)6-5-13-18(19(20)25)16(10-3-4-12(22)11(21)7-10)17-14(23-13)8-26-9-15(17)24/h3-4,7,16,18H,5-6,8-9H2,1-2H3
InChIKeyMSCRXOAEMVXYPL-UHFFFAOYSA-N
MW436.35 g/mol
LogP4.70
Rot. Bonds1

About 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione

5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione (PubChem CID 57039057) has the molecular formula C20H19BrFNO2S and a molecular weight of 436.35 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione
PubChem CID57039057
Molecular FormulaC20H19BrFNO2S
Molecular Weight436.35 g/mol
Exact Mass435.03
IUPAC Name5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione
SMILESCC1(C)CCC2=NC3=C(C(=O)CSC3)C(c3ccc(F)c(Br)c3)C2C1=O
InChIInChI=1S/C20H19BrFNO2S/c1-20(2)6-5-13-18(19(20)25)16(10-3-4-12(22)11(21)7-10)17-14(23-13)8-26-9-15(17)24/h3-4,7,16,18H,5-6,8-9H2,1-2H3
InChIKeyMSCRXOAEMVXYPL-UHFFFAOYSA-N
XLogP4.70
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione with MolForge

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Related Compounds

8-(3-bromo-4-fluorophenyl)-12-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1,3(7)-diene-6,10-dione
CID 57276296
(8S)-8-(3-bromo-4-fluorophenyl)-5-methyl-2,5-diazatricyclo[7.3.0.03,7]dodeca-1,3(7)-diene-6,10-dione
CID 57271317
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
9-(3,4-dibromophenyl)-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
CID 91183239
9-(3-bromo-4-fluorophenyl)-12-oxa-5-thia-2-azatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-7,11-dione
CID 18000955
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydrothiopyrano[3,4-b][1,7]naphthyridine-4,6-dione
CID 18000940
9-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-5,6,8a,9-tetrahydropyrazolo[5,1-b]quinazolin-8-one
CID 90794148
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,9a,10-octahydropyrido[3,4-b][1,6]naphthyridine-1,9-dione
CID 91159188
8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one
CID 18000986
(9S)-9-(3-bromo-4-fluorophenyl)-2-(2-ethoxyethyl)-3,5,6,7,8a,9-hexahydropyrrolo[3,4-b]quinoline-1,8-dione
CID 57137268
4-(3-bromo-4-fluorophenyl)-2-methyl-1,4,6,7-tetrahydrocyclopenta[b]pyridin-5-one
CID 141019428

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione (CID 57039057) is 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione is CC1(C)CCC2=NC3=C(C(=O)CSC3)C(c3ccc(F)c(Br)c3)C2C1=O.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione?
The InChIKey is MSCRXOAEMVXYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO2S/c1-20(2)6-5-13-18(19(20)25)16(10-3-4-12(22)11(21)7-10)17-14(23-13)8-26-9-15(17)24/h3-4,7,16,18H,5-6,8-9H2,1-2H3.
What are the key properties of 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione?
5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione has a molecular weight of 436.35 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenyl)-7,7-dimethyl-5,5a,8,9-tetrahydro-1H-thiopyrano[3,4-b]quinoline-4,6-dione is sourced from PubChem (CID 57039057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).