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

C19H19BrFNO3S — CID 11178168

IUPAC(9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C19H19BrFNO3S/c1-19(2)7-5-13-16(18(19)23)15(10-3-4-12(21)11(20)9-10)17-14(22-13)6-8-26(17,24)25/h3-4,9,15,22H,5-8H2,1-2H3/t15-/m0/s1
InChIKeyNKNZKXYCCGPDKD-HNNXBMFYSA-N
MW440.33 g/mol
LogP3.95
Rot. Bonds1

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

(9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (PubChem CID 11178168) has the molecular formula C19H19BrFNO3S and a molecular weight of 440.33 g/mol. Its IUPAC name is (9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name(9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
PubChem CID11178168
Molecular FormulaC19H19BrFNO3S
Molecular Weight440.33 g/mol
Exact Mass439.03
IUPAC Name(9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C19H19BrFNO3S/c1-19(2)7-5-13-16(18(19)23)15(10-3-4-12(21)11(20)9-10)17-14(22-13)6-8-26(17,24)25/h3-4,9,15,22H,5-8H2,1-2H3/t15-/m0/s1
InChIKeyNKNZKXYCCGPDKD-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)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The IUPAC name of (9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (CID 11178168) is (9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.
What is the SMILES notation for (9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The canonical SMILES for (9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is CC1(C)CCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(CCS1(=O)=O)N2.
What is the InChIKey of (9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The InChIKey is NKNZKXYCCGPDKD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19BrFNO3S/c1-19(2)7-5-13-16(18(19)23)15(10-3-4-12(21)11(20)9-10)17-14(22-13)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)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
(9S)-9-(3-bromo-4-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-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)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 11178168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).