(9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one

C19H19BrFNO3S — CID 11270606

IUPAC(9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1
InChIInChI=1S/C19H19BrFNO3S/c1-19(2)7-5-14(23)16-15(10-3-4-12(21)11(20)9-10)17-13(22-18(16)19)6-8-26(17,24)25/h3-4,9,15,22H,5-8H2,1-2H3/t15-/m0/s1
InChIKeyOFHJGRIVMJHZMU-HNNXBMFYSA-N
MW440.33 g/mol
LogP3.95
Rot. Bonds1

About (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one

(9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one (PubChem CID 11270606) has the molecular formula C19H19BrFNO3S and a molecular weight of 440.33 g/mol. Its IUPAC name is (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name(9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one
PubChem CID11270606
Molecular FormulaC19H19BrFNO3S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name(9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1
InChIInChI=1S/C19H19BrFNO3S/c1-19(2)7-5-14(23)16-15(10-3-4-12(21)11(20)9-10)17-13(22-18(16)19)6-8-26(17,24)25/h3-4,9,15,22H,5-8H2,1-2H3/t15-/m0/s1
InChIKeyOFHJGRIVMJHZMU-HNNXBMFYSA-N
XLogP3.95
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one?
The IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one (CID 11270606) is (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one.
What is the SMILES notation for (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one?
The canonical SMILES for (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one is CC1(C)CCC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CC1.
What is the InChIKey of (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one?
The InChIKey is OFHJGRIVMJHZMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19BrFNO3S/c1-19(2)7-5-14(23)16-15(10-3-4-12(21)11(20)9-10)17-13(22-18(16)19)6-8-26(17,24)25/h3-4,9,15,22H,5-8H2,1-2H3/t15-/m0/s1.
What are the key properties of (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one?
(9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one has a molecular weight of 440.33 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-bromo-4-fluorophenyl)-5,5-dimethyl-1,1-dioxo-2,3,4,6,7,9-hexahydrothieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 11270606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).