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

C19H19F2NO3S — CID 70031631

IUPAC9-(2,3-difluorophenyl)-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(c1cccc(F)c1F)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C19H19F2NO3S/c1-19(2)8-6-12-15(18(19)23)14(10-4-3-5-11(20)16(10)21)17-13(22-12)7-9-26(17,24)25/h3-5,14,22H,6-9H2,1-2H3
InChIKeyPYJRMTDWEVVKGV-UHFFFAOYSA-N
MW379.43 g/mol
LogP3.32
Rot. Bonds1

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

9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (PubChem CID 70031631) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
PubChem CID70031631
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name9-(2,3-difluorophenyl)-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(c1cccc(F)c1F)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C19H19F2NO3S/c1-19(2)8-6-12-15(18(19)23)14(10-4-3-5-11(20)16(10)21)17-13(22-12)7-9-26(17,24)25/h3-5,14,22H,6-9H2,1-2H3
InChIKeyPYJRMTDWEVVKGV-UHFFFAOYSA-N
XLogP3.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (CID 70031631) is 9-(2,3-difluorophenyl)-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 9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(2,3-difluorophenyl)-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(c1cccc(F)c1F)C1=C(CCS1(=O)=O)N2.
What is the InChIKey of 9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The InChIKey is PYJRMTDWEVVKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-19(2)8-6-12-15(18(19)23)14(10-4-3-5-11(20)16(10)21)17-13(22-12)7-9-26(17,24)25/h3-5,14,22H,6-9H2,1-2H3.
What are the key properties of 9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one has a molecular weight of 379.43 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,3-difluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 70031631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).