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

C17H16BrNO3S — CID 11486225

IUPAC9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1C(c1cccc(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C17H16BrNO3S/c18-11-4-1-3-10(9-11)15-16-12(5-2-6-14(16)20)19-13-7-8-23(21,22)17(13)15/h1,3-4,9,15,19H,2,5-8H2
InChIKeySTHBSLDIMWHCJC-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.17
Rot. Bonds1

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

9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 11486225) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID11486225
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1C(c1cccc(Br)c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C17H16BrNO3S/c18-11-4-1-3-10(9-11)15-16-12(5-2-6-14(16)20)19-13-7-8-23(21,22)17(13)15/h1,3-4,9,15,19H,2,5-8H2
InChIKeySTHBSLDIMWHCJC-UHFFFAOYSA-N
XLogP3.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one with MolForge

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Related Compounds

(9S)-9-[3-bromo-4-(trifluoromethyl)phenyl]-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 11271173
(9S)-9-(2,1,3-benzothiadiazol-5-yl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 11211016
9-(1,2,3-benzothiadiazol-5-yl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 70035883
methyl (4S)-4-(3-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101400
(9S)-9-(3-bromophenyl)-6,7-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27879353
8-(3-bromo-4-fluorophenyl)-6,6-dioxo-6lambda6,12-dithia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-10-one
CID 18000986
10-(3-bromo-4-fluorophenyl)-1,1-dioxo-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one;hydrochloride
CID 18000983
9-(3-bromo-4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 1492652
(4R)-4-(3-bromophenyl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1342592
8-(3-bromo-4-fluorophenyl)-5-methyl-10,10-dioxo-10λ6-thia-2,5-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
CID 10202753
(4R)-4-(3-bromophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1341274
5-(3-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 135535013

Frequently Asked Questions

What is the IUPAC name of 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 11486225) is 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is O=C1CCCC2=C1C(c1cccc(Br)c1)C1=C(CCS1(=O)=O)N2.
What is the InChIKey of 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is STHBSLDIMWHCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c18-11-4-1-3-10(9-11)15-16-12(5-2-6-14(16)20)19-13-7-8-23(21,22)17(13)15/h1,3-4,9,15,19H,2,5-8H2.
What are the key properties of 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 394.29 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 11486225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).