(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone

C22H22N2O3S — CID 2812039

IUPAC(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(-c3ccccn3)s1)CC2
InChIInChI=1S/C22H22N2O3S/c1-14-16-13-19(27-3)18(26-2)12-15(16)9-11-24(14)22(25)21-8-7-20(28-21)17-6-4-5-10-23-17/h4-8,10,12-14H,9,11H2,1-3H3
InChIKeyWNUXQNAQGATDQF-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.59
Rot. Bonds4

About (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone (PubChem CID 2812039) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone
PubChem CID2812039
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(-c3ccccn3)s1)CC2
InChIInChI=1S/C22H22N2O3S/c1-14-16-13-19(27-3)18(26-2)12-15(16)9-11-24(14)22(25)21-8-7-20(28-21)17-6-4-5-10-23-17/h4-8,10,12-14H,9,11H2,1-3H3
InChIKeyWNUXQNAQGATDQF-UHFFFAOYSA-N
XLogP4.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone?
The IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone (CID 2812039) is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone is COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(-c3ccccn3)s1)CC2.
What is the InChIKey of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone?
The InChIKey is WNUXQNAQGATDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-16-13-19(27-3)18(26-2)12-15(16)9-11-24(14)22(25)21-8-7-20(28-21)17-6-4-5-10-23-17/h4-8,10,12-14H,9,11H2,1-3H3.
What are the key properties of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone?
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone has a molecular weight of 394.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-pyridin-2-ylthiophen-2-yl)methanone is sourced from PubChem (CID 2812039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).