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

C18H18BrNO3S — CID 11165707

IUPAC(9S)-9-(3-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESCc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)cc1Br
InChIInChI=1S/C18H18BrNO3S/c1-10-5-6-11(9-12(10)19)16-17-13(3-2-4-15(17)21)20-14-7-8-24(22,23)18(14)16/h5-6,9,16,20H,2-4,7-8H2,1H3/t16-/m0/s1
InChIKeyOOQCGFZXCNEKBX-INIZCTEOSA-N
MW408.32 g/mol
LogP3.48
Rot. Bonds1

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

(9S)-9-(3-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 11165707) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is (9S)-9-(3-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID11165707
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name(9S)-9-(3-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESCc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)cc1Br
InChIInChI=1S/C18H18BrNO3S/c1-10-5-6-11(9-12(10)19)16-17-13(3-2-4-15(17)21)20-14-7-8-24(22,23)18(14)16/h5-6,9,16,20H,2-4,7-8H2,1H3/t16-/m0/s1
InChIKeyOOQCGFZXCNEKBX-INIZCTEOSA-N
XLogP3.48
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 11165707) is (9S)-9-(3-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is Cc1ccc([C@H]2C3=C(CCCC3=O)NC3=C2S(=O)(=O)CC3)cc1Br.
What is the InChIKey of (9S)-9-(3-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is OOQCGFZXCNEKBX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-10-5-6-11(9-12(10)19)16-17-13(3-2-4-15(17)21)20-14-7-8-24(22,23)18(14)16/h5-6,9,16,20H,2-4,7-8H2,1H3/t16-/m0/s1.
What are the key properties of (9S)-9-(3-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
(9S)-9-(3-bromo-4-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 408.32 g/mol, XLogP of 3.48, 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-methylphenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 11165707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).