2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

C20H19N5O3S — CID 660447

IUPAC2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2
InChIInChI=1S/C20H19N5O3S/c1-27-16-6-12-3-4-25(10-15(12)7-17(16)28-2)18(26)11-29-20-14(9-22)5-13(8-21)19(23)24-20/h5-7H,3-4,10-11H2,1-2H3,(H2,23,24)
InChIKeyREWVMUAUVMMFHG-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.10
Rot. Bonds5

About 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 660447) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID660447
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2
InChIInChI=1S/C20H19N5O3S/c1-27-16-6-12-3-4-25(10-15(12)7-17(16)28-2)18(26)11-29-20-14(9-22)5-13(8-21)19(23)24-20/h5-7H,3-4,10-11H2,1-2H3,(H2,23,24)
InChIKeyREWVMUAUVMMFHG-UHFFFAOYSA-N
XLogP2.10
TPSA125.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 660447) is 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is COc1cc2c(cc1OC)CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)CC2.
What is the InChIKey of 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is REWVMUAUVMMFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c1-27-16-6-12-3-4-25(10-15(12)7-17(16)28-2)18(26)11-29-20-14(9-22)5-13(8-21)19(23)24-20/h5-7H,3-4,10-11H2,1-2H3,(H2,23,24).
What are the key properties of 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 409.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 660447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).