(9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one

C17H15N3O2S — CID 91023090

IUPAC(9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc3nonc3c1)C1SCCC1=N2
InChIInChI=1S/C17H15N3O2S/c21-14-3-1-2-11-16(14)15(17-12(18-11)6-7-23-17)9-4-5-10-13(8-9)20-22-19-10/h4-5,8,15,17H,1-3,6-7H2/t15-,17?/m1/s1
InChIKeyVGDSRROPOBZTLZ-LDCVWXEPSA-N
MW325.39 g/mol
LogP3.27
Rot. Bonds1

About (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one

(9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 91023090) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name(9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID91023090
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name(9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc3nonc3c1)C1SCCC1=N2
InChIInChI=1S/C17H15N3O2S/c21-14-3-1-2-11-16(14)15(17-12(18-11)6-7-23-17)9-4-5-10-13(8-9)20-22-19-10/h4-5,8,15,17H,1-3,6-7H2/t15-,17?/m1/s1
InChIKeyVGDSRROPOBZTLZ-LDCVWXEPSA-N
XLogP3.27
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one with MolForge

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Launch Full Analysis

Related Compounds

9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57197751
(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57005881
9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57094624
9-(3-acetyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 54081931
9-(3-bromo-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b][1,7]naphthyridin-8-one
CID 91521264
10-(3-bromo-4-fluorophenyl)-2,3,4,6,7,8,10,10a-octahydrothiopyrano[3,2-b][1,7]naphthyridin-9-one
CID 90766230
8-(5-bromo-2-hydroxyphenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1,3(7)-dien-6-one
CID 57262887
(9S)-9-(4-nitrophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6919141
9-[3-ethoxy-4-(2-hydroxyethoxy)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 78443637
(10R,10aS)-10-(1,3-benzodioxol-5-yl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 6550069
(9S)-9-(2,4-dichlorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 6965173
propan-2-yl (4S)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969403

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 91023090) is (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is O=C1CCCC2=C1[C@@H](c1ccc3nonc3c1)C1SCCC1=N2.
What is the InChIKey of (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is VGDSRROPOBZTLZ-LDCVWXEPSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-14-3-1-2-11-16(14)15(17-12(18-11)6-7-23-17)9-4-5-10-13(8-9)20-22-19-10/h4-5,8,15,17H,1-3,6-7H2/t15-,17?/m1/s1.
What are the key properties of (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
(9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 325.39 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(2,1,3-benzoxadiazol-5-yl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 91023090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).