2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine

C22H25N3O2S — CID 91972670

IUPAC2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine
SMILESCOc1cc2c(cc1OC)C(c1sc3nc(C)cc(C)c3c1N)=NC(C)(C)C2
InChIInChI=1S/C22H25N3O2S/c1-11-7-12(2)24-21-17(11)18(23)20(28-21)19-14-9-16(27-6)15(26-5)8-13(14)10-22(3,4)25-19/h7-9H,10,23H2,1-6H3
InChIKeyLXXIGVIQUNRTLR-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.68
Rot. Bonds3

About 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine

2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine (PubChem CID 91972670) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine
PubChem CID91972670
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine
SMILESCOc1cc2c(cc1OC)C(c1sc3nc(C)cc(C)c3c1N)=NC(C)(C)C2
InChIInChI=1S/C22H25N3O2S/c1-11-7-12(2)24-21-17(11)18(23)20(28-21)19-14-9-16(27-6)15(26-5)8-13(14)10-22(3,4)25-19/h7-9H,10,23H2,1-6H3
InChIKeyLXXIGVIQUNRTLR-UHFFFAOYSA-N
XLogP4.68
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine (CID 91972670) is 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine is COc1cc2c(cc1OC)C(c1sc3nc(C)cc(C)c3c1N)=NC(C)(C)C2.
What is the InChIKey of 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
The InChIKey is LXXIGVIQUNRTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-11-7-12(2)24-21-17(11)18(23)20(28-21)19-14-9-16(27-6)15(26-5)8-13(14)10-22(3,4)25-19/h7-9H,10,23H2,1-6H3.
What are the key properties of 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine?
2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine has a molecular weight of 395.53 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-4,6-dimethylthieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 91972670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).