9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one

C19H19N3O6S — CID 90790581

IUPAC9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C1SCCC1=N2
InChIInChI=1S/C19H19N3O6S/c1-19(2)5-3-11-15(18(19)24)14(17-12(20-11)4-6-29-17)10-7-9(21(25)26)8-13(16(10)23)22(27)28/h7-8,14,17,23H,3-6H2,1-2H3
InChIKeyFYBMDNGERDPNLL-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.90
Rot. Bonds3

About 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one

9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one (PubChem CID 90790581) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one
PubChem CID90790581
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C1SCCC1=N2
InChIInChI=1S/C19H19N3O6S/c1-19(2)5-3-11-15(18(19)24)14(17-12(20-11)4-6-29-17)10-7-9(21(25)26)8-13(16(10)23)22(27)28/h7-8,14,17,23H,3-6H2,1-2H3
InChIKeyFYBMDNGERDPNLL-UHFFFAOYSA-N
XLogP3.90
TPSA135.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one (CID 90790581) is 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one is CC1(C)CCC2=C(C1=O)C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C1SCCC1=N2.
What is the InChIKey of 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one?
The InChIKey is FYBMDNGERDPNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-19(2)5-3-11-15(18(19)24)14(17-12(20-11)4-6-29-17)10-7-9(21(25)26)8-13(16(10)23)22(27)28/h7-8,14,17,23H,3-6H2,1-2H3.
What are the key properties of 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one?
9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one has a molecular weight of 417.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxy-3,5-dinitrophenyl)-7,7-dimethyl-2,3,5,6,9,9a-hexahydrothieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 90790581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).