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

C19H19BrN2O4S — CID 70149453

IUPAC9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1cc([N+](=O)[O-])cc(Br)c1O)C1=C(CCS1)N2
InChIInChI=1S/C19H19BrN2O4S/c1-19(2)5-3-12-15(18(19)24)14(17-13(21-12)4-6-27-17)10-7-9(22(25)26)8-11(20)16(10)23/h7-8,14,21,23H,3-6H2,1-2H3
InChIKeyCFZNZZAKNRNWHF-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.74
Rot. Bonds2

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

9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (PubChem CID 70149453) has the molecular formula C19H19BrN2O4S and a molecular weight of 451.34 g/mol. Its IUPAC name is 9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.

Molecular Properties

Compound Name9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
PubChem CID70149453
Molecular FormulaC19H19BrN2O4S
Molecular Weight451.34 g/mol
Exact Mass450.02
IUPAC Name9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one
SMILESCC1(C)CCC2=C(C1=O)C(c1cc([N+](=O)[O-])cc(Br)c1O)C1=C(CCS1)N2
InChIInChI=1S/C19H19BrN2O4S/c1-19(2)5-3-12-15(18(19)24)14(17-13(21-12)4-6-27-17)10-7-9(22(25)26)8-11(20)16(10)23/h7-8,14,21,23H,3-6H2,1-2H3
InChIKeyCFZNZZAKNRNWHF-UHFFFAOYSA-N
XLogP4.74
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.74
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The IUPAC name of 9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one (CID 70149453) is 9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one.
What is the SMILES notation for 9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The canonical SMILES for 9-(3-bromo-2-hydroxy-5-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(c1cc([N+](=O)[O-])cc(Br)c1O)C1=C(CCS1)N2.
What is the InChIKey of 9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
The InChIKey is CFZNZZAKNRNWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O4S/c1-19(2)5-3-12-15(18(19)24)14(17-13(21-12)4-6-27-17)10-7-9(22(25)26)8-11(20)16(10)23/h7-8,14,21,23H,3-6H2,1-2H3.
What are the key properties of 9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one?
9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one has a molecular weight of 451.34 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-bromo-2-hydroxy-5-nitrophenyl)-7,7-dimethyl-2,3,4,5,6,9-hexahydrothieno[3,2-b]quinolin-8-one is sourced from PubChem (CID 70149453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).