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

C19H19ClFNO3S — CID 18187061

IUPAC9-(4-chloro-3-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(c1ccc(Cl)c(F)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C19H19ClFNO3S/c1-19(2)7-5-13-16(18(19)23)15(10-3-4-11(20)12(21)9-10)17-14(22-13)6-8-26(17,24)25/h3-4,9,15,22H,5-8H2,1-2H3
InChIKeyNPIZTBRSZITLLJ-UHFFFAOYSA-N
MW395.88 g/mol
LogP3.84
Rot. Bonds1

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

9-(4-chloro-3-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (PubChem CID 18187061) has the molecular formula C19H19ClFNO3S and a molecular weight of 395.88 g/mol. Its IUPAC name is 9-(4-chloro-3-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(4-chloro-3-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
PubChem CID18187061
Molecular FormulaC19H19ClFNO3S
Molecular Weight395.88 g/mol
Exact Mass395.08
IUPAC Name9-(4-chloro-3-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(c1ccc(Cl)c(F)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C19H19ClFNO3S/c1-19(2)7-5-13-16(18(19)23)15(10-3-4-11(20)12(21)9-10)17-14(22-13)6-8-26(17,24)25/h3-4,9,15,22H,5-8H2,1-2H3
InChIKeyNPIZTBRSZITLLJ-UHFFFAOYSA-N
XLogP3.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(4-chloro-3-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (CID 18187061) is 9-(4-chloro-3-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 9-(4-chloro-3-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(4-chloro-3-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(c1ccc(Cl)c(F)c1)C1=C(CCS1(=O)=O)N2.
What is the InChIKey of 9-(4-chloro-3-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The InChIKey is NPIZTBRSZITLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3S/c1-19(2)7-5-13-16(18(19)23)15(10-3-4-11(20)12(21)9-10)17-14(22-13)6-8-26(17,24)25/h3-4,9,15,22H,5-8H2,1-2H3.
What are the key properties of 9-(4-chloro-3-fluorophenyl)-7,7-dimethyl-1,1-dioxo-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
9-(4-chloro-3-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 395.88 g/mol, XLogP of 3.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-3-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 18187061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).