[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine

C23H19N3O3S2 — CID 69019559

IUPAC[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine
SMILESCOc1cc2nccc(Oc3ccc4nc(C(N)c5ccsc5)sc4c3)c2cc1OC
InChIInChI=1S/C23H19N3O3S2/c1-27-19-10-15-17(11-20(19)28-2)25-7-5-18(15)29-14-3-4-16-21(9-14)31-23(26-16)22(24)13-6-8-30-12-13/h3-12,22H,24H2,1-2H3
InChIKeyPGBDPMZGULZAIR-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.76
Rot. Bonds6

About [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine

[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine (PubChem CID 69019559) has the molecular formula C23H19N3O3S2 and a molecular weight of 449.56 g/mol. Its IUPAC name is [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine.

Molecular Properties

Compound Name[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine
PubChem CID69019559
Molecular FormulaC23H19N3O3S2
Molecular Weight449.56 g/mol
Exact Mass449.09
IUPAC Name[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine
SMILESCOc1cc2nccc(Oc3ccc4nc(C(N)c5ccsc5)sc4c3)c2cc1OC
InChIInChI=1S/C23H19N3O3S2/c1-27-19-10-15-17(11-20(19)28-2)25-7-5-18(15)29-14-3-4-16-21(9-14)31-23(26-16)22(24)13-6-8-30-12-13/h3-12,22H,24H2,1-2H3
InChIKeyPGBDPMZGULZAIR-UHFFFAOYSA-N
XLogP5.76
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclohexyl-6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-amine
CID 89325887
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;dihydrochloride
CID 118991674
(6-methoxy-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 79510887
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol
CID 165143775
methane;4,6,7-trimethoxyquinoline
CID 157066291
[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]phosphane
CID 155331458
2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;ethane
CID 142885243
6-(6,7-dimethoxynaphthalen-1-yl)oxy-1,3-benzothiazol-2-amine
CID 130443924
2-amino-4-[6-methoxy-4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]quinolin-7-yl]oxybutanoic acid
CID 67265015
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane
CID 166561930
ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-hydroxyphenyl]-2-oxoacetate
CID 155671428

Frequently Asked Questions

What is the IUPAC name of [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine?
The IUPAC name of [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine (CID 69019559) is [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine.
What is the SMILES notation for [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine?
The canonical SMILES for [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine is COc1cc2nccc(Oc3ccc4nc(C(N)c5ccsc5)sc4c3)c2cc1OC.
What is the InChIKey of [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine?
The InChIKey is PGBDPMZGULZAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S2/c1-27-19-10-15-17(11-20(19)28-2)25-7-5-18(15)29-14-3-4-16-21(9-14)31-23(26-16)22(24)13-6-8-30-12-13/h3-12,22H,24H2,1-2H3.
What are the key properties of [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine?
[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine has a molecular weight of 449.56 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-thiophen-3-ylmethanamine is sourced from PubChem (CID 69019559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).