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

C19H19ClN2O3S — CID 70148979

IUPAC9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1ccc(Cl)c([N+](=O)[O-])c1)C1=C(CCS1)N2
InChIInChI=1S/C19H19ClN2O3S/c1-19(2)7-5-12-16(18(19)23)15(17-13(21-12)6-8-26-17)10-3-4-11(20)14(9-10)22(24)25/h3-4,9,15,21H,5-8H2,1-2H3
InChIKeyQFENIKRTNYGNJA-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.93
Rot. Bonds2

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

9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (PubChem CID 70148979) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
PubChem CID70148979
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1ccc(Cl)c([N+](=O)[O-])c1)C1=C(CCS1)N2
InChIInChI=1S/C19H19ClN2O3S/c1-19(2)7-5-12-16(18(19)23)15(17-13(21-12)6-8-26-17)10-3-4-11(20)14(9-10)22(24)25/h3-4,9,15,21H,5-8H2,1-2H3
InChIKeyQFENIKRTNYGNJA-UHFFFAOYSA-N
XLogP4.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.93
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 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(4-chloro-3-nitrophenyl)-2,3,4,5,6,7,8,10-octahydrothiopyrano[3,2-b]quinolin-9-one
CID 18187145
7,7-dimethyl-9-(5-nitrothiophen-2-yl)-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
CID 18186986
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
4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 17312463
ethyl (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94842089
3,3,6,6-tetramethyl-9-(4-methyl-3-nitrophenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 22117822
8-(5-nitrothiophen-2-yl)-6-thia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-10-one
CID 18187269
9-(3-bromo-4-ethylphenyl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18187153
4-(4-chlorophenyl)-6,6-dimethyl-3,4,7,8-tetrahydro-1H-quinazoline-2,5-dione
CID 10566463
9-(5-nitrothiophen-2-yl)-3,4,5,6,7,9-hexahydro-2H-thieno[3,2-b]quinolin-8-one
CID 18187162
(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188239
(4S,7R)-4-(4-chloro-3-nitrophenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412989

Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (CID 70148979) is 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is CC1(C)CCC2=C(C1=O)C(c1ccc(Cl)c([N+](=O)[O-])c1)C1=C(CCS1)N2.
What is the InChIKey of 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The InChIKey is QFENIKRTNYGNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c1-19(2)7-5-12-16(18(19)23)15(17-13(21-12)6-8-26-17)10-3-4-11(20)14(9-10)22(24)25/h3-4,9,15,21H,5-8H2,1-2H3.
What are the key properties of 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one has a molecular weight of 390.89 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-3-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 70148979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).