9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol

C21H18F2N2O2S — CID 123194939

IUPAC9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol
SMILESCC(c1ccc(-c2c(O)c(F)c(F)c3ncc4scc(O)c4c23)cc1)N(C)C
InChIInChI=1S/C21H18F2N2O2S/c1-10(25(2)3)11-4-6-12(7-5-11)15-17-16-13(26)9-28-14(16)8-24-20(17)18(22)19(23)21(15)27/h4-10,26-27H,1-3H3
InChIKeyFLXRDHMFWLRJFS-UHFFFAOYSA-N
MW400.45 g/mol
LogP5.43
Rot. Bonds3

About 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol

9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol (PubChem CID 123194939) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol.

Molecular Properties

Compound Name9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol
PubChem CID123194939
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC Name9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol
SMILESCC(c1ccc(-c2c(O)c(F)c(F)c3ncc4scc(O)c4c23)cc1)N(C)C
InChIInChI=1S/C21H18F2N2O2S/c1-10(25(2)3)11-4-6-12(7-5-11)15-17-16-13(26)9-28-14(16)8-24-20(17)18(22)19(23)21(15)27/h4-10,26-27H,1-3H3
InChIKeyFLXRDHMFWLRJFS-UHFFFAOYSA-N
XLogP5.43
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

9-[4-[1-(Dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinolin-8-ol
CID 67449244
9-[4-[2-(Dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinolin-8-ol
CID 67449245
9-[4-(2-Aminoethyl)-3-fluorophenyl]-8-hydroxythieno[2,3-c]quinolin
CID 86689556
2-[2-Fluoro-4-(8-methoxythieno[2,3-c]quinolin-9-yl)phenyl]propan-1-amine
CID 89675846
2-[2-Fluoro-4-(8-methoxy-6-methylthieno[2,3-c]quinolin-9-yl)phenyl]ethanamine
CID 89676082
9-[4-(Aminomethyl)phenyl]-6-fluoro-8-hydroxythieno[2,3-c]quinolin
CID 123680579
4-Amino-9-[3-fluoro-4-[2-(methylamino)ethyl]phenyl]-6-methylthieno[2,3-c]quinolin-8-ol
CID 123817761
9-{3-Fluor-4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl}-8-hydroxythieno[2,3-c]quinolin
CID 131743028
9-[4-(2-Aminoethyl)-3,5-difluorophenyl]thieno[2,3-c]quinolin-8-ol
CID 141424062
9-[3-Fluoro-4-[2-(methylamino)ethyl]phenyl]thieno[2,3-c]quinolin-8-ol
CID 141424066
(2R)-2-[2-fluoro-4-(8-methoxy-6-methylthieno[2,3-c]quinolin-9-yl)phenyl]propan-1-amine
CID 141424082
2-[2-Fluoro-4-(8-methoxy-6-methylthieno[2,3-c]quinolin-9-yl)phenyl]propan-1-amine
CID 141424084

Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol?
The IUPAC name of 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol (CID 123194939) is 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol.
What is the SMILES notation for 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol?
The canonical SMILES for 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol is CC(c1ccc(-c2c(O)c(F)c(F)c3ncc4scc(O)c4c23)cc1)N(C)C.
What is the InChIKey of 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol?
The InChIKey is FLXRDHMFWLRJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c1-10(25(2)3)11-4-6-12(7-5-11)15-17-16-13(26)9-28-14(16)8-24-20(17)18(22)19(23)21(15)27/h4-10,26-27H,1-3H3.
What are the key properties of 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol?
9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol has a molecular weight of 400.45 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-(dimethylamino)ethyl]phenyl]-6,7-difluorothieno[2,3-c]quinoline-1,8-diol is sourced from PubChem (CID 123194939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).