1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H20N4O3S — CID 167817533

IUPAC1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc2c(c1OC)CN(C(=O)CSc1nncn1C)CC2
InChIInChI=1S/C16H20N4O3S/c1-19-10-17-18-16(19)24-9-14(21)20-7-6-11-4-5-13(22-2)15(23-3)12(11)8-20/h4-5,10H,6-9H2,1-3H3
InChIKeyNXPCFGOOWMYSJB-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.51
Rot. Bonds5

About 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 167817533) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID167817533
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCOc1ccc2c(c1OC)CN(C(=O)CSc1nncn1C)CC2
InChIInChI=1S/C16H20N4O3S/c1-19-10-17-18-16(19)24-9-14(21)20-7-6-11-4-5-13(22-2)15(23-3)12(11)8-20/h4-5,10H,6-9H2,1-3H3
InChIKeyNXPCFGOOWMYSJB-UHFFFAOYSA-N
XLogP1.51
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917
1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 170504803
N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 705246
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 133132637
1-(azocan-1-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78814883
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
N-(2-methoxy-5-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2385810
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55426600
1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carbohydrazide
CID 63581531
3-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 9378533
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 27929261
3-[4-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908916

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 167817533) is 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is COc1ccc2c(c1OC)CN(C(=O)CSc1nncn1C)CC2.
What is the InChIKey of 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is NXPCFGOOWMYSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-19-10-17-18-16(19)24-9-14(21)20-7-6-11-4-5-13(22-2)15(23-3)12(11)8-20/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 348.43 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 167817533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).