9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one

C17H15BrN2O3S — CID 57094624

IUPAC9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Br)c([N+](=O)[O-])c1)C1SCCC1=N2
InChIInChI=1S/C17H15BrN2O3S/c18-10-5-4-9(8-13(10)20(22)23)15-16-11(2-1-3-14(16)21)19-12-6-7-24-17(12)15/h4-5,8,15,17H,1-3,6-7H2
InChIKeyAFJVOHNITWLTSB-UHFFFAOYSA-N
MW407.29 g/mol
LogP4.41
Rot. Bonds2

About 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one

9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 57094624) has the molecular formula C17H15BrN2O3S and a molecular weight of 407.29 g/mol. Its IUPAC name is 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID57094624
Molecular FormulaC17H15BrN2O3S
Molecular Weight407.29 g/mol
Exact Mass406.00
IUPAC Name9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc(Br)c([N+](=O)[O-])c1)C1SCCC1=N2
InChIInChI=1S/C17H15BrN2O3S/c18-10-5-4-9(8-13(10)20(22)23)15-16-11(2-1-3-14(16)21)19-12-6-7-24-17(12)15/h4-5,8,15,17H,1-3,6-7H2
InChIKeyAFJVOHNITWLTSB-UHFFFAOYSA-N
XLogP4.41
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-(4-chloro-3-methylphenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57197751
(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
(9S)-9-(3-ethenyl-4-fluorophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 57005881
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
9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one
CID 90790581
2-nitro-4-[(9R)-3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,8a,9-hexahydroacridin-9-yl]phenolate
CID 7401068
(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171196352
cyclopentyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087784
9-(4-hydroxy-3-nitrophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126040198
ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7085839

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 57094624) is 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is O=C1CCCC2=C1C(c1ccc(Br)c([N+](=O)[O-])c1)C1SCCC1=N2.
What is the InChIKey of 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is AFJVOHNITWLTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S/c18-10-5-4-9(8-13(10)20(22)23)15-16-11(2-1-3-14(16)21)19-12-6-7-24-17(12)15/h4-5,8,15,17H,1-3,6-7H2.
What are the key properties of 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 407.29 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-3-nitrophenyl)-3,5,6,7,9,9a-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 57094624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).