(9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

C17H15F2NO3S — CID 11279572

IUPAC(9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(F)c(F)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C17H15F2NO3S/c18-10-5-4-9(8-11(10)19)15-16-12(2-1-3-14(16)21)20-13-6-7-24(22,23)17(13)15/h4-5,8,15,20H,1-3,6-7H2/t15-/m0/s1
InChIKeyOEQWUGUPTFAFKZ-HNNXBMFYSA-N
MW351.37 g/mol
LogP2.69
Rot. Bonds1

About (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one

(9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 11279572) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name(9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID11279572
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name(9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1[C@H](c1ccc(F)c(F)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C17H15F2NO3S/c18-10-5-4-9(8-11(10)19)15-16-12(2-1-3-14(16)21)20-13-6-7-24(22,23)17(13)15/h4-5,8,15,20H,1-3,6-7H2/t15-/m0/s1
InChIKeyOEQWUGUPTFAFKZ-HNNXBMFYSA-N
XLogP2.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 11279572) is (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is O=C1CCCC2=C1[C@H](c1ccc(F)c(F)c1)C1=C(CCS1(=O)=O)N2.
What is the InChIKey of (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is OEQWUGUPTFAFKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c18-10-5-4-9(8-11(10)19)15-16-12(2-1-3-14(16)21)20-13-6-7-24(22,23)17(13)15/h4-5,8,15,20H,1-3,6-7H2/t15-/m0/s1.
What are the key properties of (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
(9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 351.37 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3,4-difluorophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 11279572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).