3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol

C18H13FN2O3S — CID 156576041

IUPAC3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol
SMILESCC1=CS(=O)(=O)c2cc3c(Nc4ccc(O)cc4F)ccnc3cc21
InChIInChI=1S/C18H13FN2O3S/c1-10-9-25(23,24)18-8-13-15(4-5-20-17(13)7-12(10)18)21-16-3-2-11(22)6-14(16)19/h2-9,22H,1H3,(H,20,21)
InChIKeyXLJPCAMJINUBMS-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.97
Rot. Bonds2

About 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol

3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol (PubChem CID 156576041) has the molecular formula C18H13FN2O3S and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol.

Molecular Properties

Compound Name3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol
PubChem CID156576041
Molecular FormulaC18H13FN2O3S
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol
SMILESCC1=CS(=O)(=O)c2cc3c(Nc4ccc(O)cc4F)ccnc3cc21
InChIInChI=1S/C18H13FN2O3S/c1-10-9-25(23,24)18-8-13-15(4-5-20-17(13)7-12(10)18)21-16-3-2-11(22)6-14(16)19/h2-9,22H,1H3,(H,20,21)
InChIKeyXLJPCAMJINUBMS-UHFFFAOYSA-N
XLogP3.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol?
The IUPAC name of 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol (CID 156576041) is 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol.
What is the SMILES notation for 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol?
The canonical SMILES for 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol is CC1=CS(=O)(=O)c2cc3c(Nc4ccc(O)cc4F)ccnc3cc21.
What is the InChIKey of 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol?
The InChIKey is XLJPCAMJINUBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3S/c1-10-9-25(23,24)18-8-13-15(4-5-20-17(13)7-12(10)18)21-16-3-2-11(22)6-14(16)19/h2-9,22H,1H3,(H,20,21).
What are the key properties of 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol?
3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol has a molecular weight of 356.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-methyl-1,1-dioxothieno[2,3-g]quinolin-8-yl)amino]phenol is sourced from PubChem (CID 156576041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).