(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

C17H15N3O3S2 — CID 11211016

IUPAC(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
SMILESO=C1CCCC2=C1[C@H](c1ccc3nsnc3c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C17H15N3O3S2/c21-14-3-1-2-11-16(14)15(17-12(18-11)6-7-25(17,22)23)9-4-5-10-13(8-9)20-24-19-10/h4-5,8,15,18H,1-3,6-7H2/t15-/m0/s1
InChIKeyGIQURAIMHWBKJH-HNNXBMFYSA-N
MW373.46 g/mol
LogP2.42
Rot. Bonds1

About (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

(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 (PubChem CID 11211016) has the molecular formula C17H15N3O3S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11211016
Molecular FormulaC17H15N3O3S2
Molecular Weight373.46 g/mol
Exact Mass373.06
IUPAC Name(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
SMILESO=C1CCCC2=C1[C@H](c1ccc3nsnc3c1)C1=C(CCS1(=O)=O)N2
InChIInChI=1S/C17H15N3O3S2/c21-14-3-1-2-11-16(14)15(17-12(18-11)6-7-25(17,22)23)9-4-5-10-13(8-9)20-24-19-10/h4-5,8,15,18H,1-3,6-7H2/t15-/m0/s1
InChIKeyGIQURAIMHWBKJH-HNNXBMFYSA-N
XLogP2.42
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
9-(3-bromophenyl)-1,1-dioxo-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 11486225
(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
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
9-(4-fluorophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 23248494
9-(4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 704566
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
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
9-(4-hydroxy-3-nitrophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126040198
12-(3,4-dihydroxyphenyl)-3-methyl-8,9,10,12-tetrahydro-7H-benzo[b][4,7]phenanthrolin-11-one
CID 3500970

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CCCC2=C1[C@H](c1ccc3nsnc3c1)C1=C(CCS1(=O)=O)N2.
What is the InChIKey of (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?
The InChIKey is GIQURAIMHWBKJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15N3O3S2/c21-14-3-1-2-11-16(14)15(17-12(18-11)6-7-25(17,22)23)9-4-5-10-13(8-9)20-24-19-10/h4-5,8,15,18H,1-3,6-7H2/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.46 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11211016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).