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

C15H14N2O3S2 — CID 18187162

IUPAC9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1)N2
InChIInChI=1S/C15H14N2O3S2/c18-10-3-1-2-8-13(10)14(15-9(16-8)6-7-21-15)11-4-5-12(22-11)17(19)20/h4-5,14,16H,1-3,6-7H2
InChIKeyZJIGSDYSYYQXLF-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.70
Rot. Bonds2

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

9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (PubChem CID 18187162) has the molecular formula C15H14N2O3S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
PubChem CID18187162
Molecular FormulaC15H14N2O3S2
Molecular Weight334.42 g/mol
Exact Mass334.04
IUPAC Name9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
SMILESO=C1CCCC2=C1C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1)N2
InChIInChI=1S/C15H14N2O3S2/c18-10-3-1-2-8-13(10)14(15-9(16-8)6-7-21-15)11-4-5-12(22-11)17(19)20/h4-5,14,16H,1-3,6-7H2
InChIKeyZJIGSDYSYYQXLF-UHFFFAOYSA-N
XLogP3.70
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one
CID 18187269
7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
CID 18186986
10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187145
9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18187153
9-(3-ethenyl-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186998
9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186983
10-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187193
9-(4-hydroxy-3-nitrophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126040198
(4S)-2-amino-1-(2-fluorophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7327966
2-amino-1-(2-methyl-5-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304482
2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5301255
2-amino-1-(5-chloro-2-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304364

Frequently Asked Questions

What is the IUPAC name of 9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one (CID 18187162) is 9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])s1)C1=C(CCS1)N2.
What is the InChIKey of 9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
The InChIKey is ZJIGSDYSYYQXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S2/c18-10-3-1-2-8-13(10)14(15-9(16-8)6-7-21-15)11-4-5-12(22-11)17(19)20/h4-5,14,16H,1-3,6-7H2.
What are the key properties of 9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one?
9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one has a molecular weight of 334.42 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 18187162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).