10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one

C18H17ClN2O3S — CID 18187145

IUPAC10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)c([N+](=O)[O-])c1)C1=C(CCCS1)N2
InChIInChI=1S/C18H17ClN2O3S/c19-11-7-6-10(9-14(11)21(23)24)16-17-12(3-1-5-15(17)22)20-13-4-2-8-25-18(13)16/h6-7,9,16,20H,1-5,8H2
InChIKeyFWUYFQRMPZVWGX-UHFFFAOYSA-N
MW376.87 g/mol
LogP4.68
Rot. Bonds2

About 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one

10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one (PubChem CID 18187145) has the molecular formula C18H17ClN2O3S and a molecular weight of 376.87 g/mol. Its IUPAC name is 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one.

Molecular Properties

Compound Name10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
PubChem CID18187145
Molecular FormulaC18H17ClN2O3S
Molecular Weight376.87 g/mol
Exact Mass376.06
IUPAC Name10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)c([N+](=O)[O-])c1)C1=C(CCCS1)N2
InChIInChI=1S/C18H17ClN2O3S/c19-11-7-6-10(9-14(11)21(23)24)16-17-12(3-1-5-15(17)22)20-13-4-2-8-25-18(13)16/h6-7,9,16,20H,1-5,8H2
InChIKeyFWUYFQRMPZVWGX-UHFFFAOYSA-N
XLogP4.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 54.68
H-Bond Donors ≤ 51
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'}

Analyze 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one with MolForge

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Related Compounds

9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
CID 70148979
9-(4-hydroxy-3-nitrophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126040198
ethyl (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94842089
10-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187193
9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18187162
8-(3-bromo-4-fluorophenyl)-10-thia-2-azatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-6-one
CID 18187108
9-(3-ethenyl-4-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186998
(4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848355
9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18187153
9-[3-iodo-4-(trifluoromethoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18186983
9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126084134
methyl (4R)-4-(4-hydroxy-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1014704

Frequently Asked Questions

What is the IUPAC name of 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one?
The IUPAC name of 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one (CID 18187145) is 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one.
What is the SMILES notation for 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one?
The canonical SMILES for 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one is O=C1CCCC2=C1C(c1ccc(Cl)c([N+](=O)[O-])c1)C1=C(CCCS1)N2.
What is the InChIKey of 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one?
The InChIKey is FWUYFQRMPZVWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S/c19-11-7-6-10(9-14(11)21(23)24)16-17-12(3-1-5-15(17)22)20-13-4-2-8-25-18(13)16/h6-7,9,16,20H,1-5,8H2.
What are the key properties of 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one?
10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one has a molecular weight of 376.87 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one is sourced from PubChem (CID 18187145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).