1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone

C23H22N4O2S — CID 167575571

IUPAC1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone
SMILESCOc1nc(C(=O)Cc2cccc([C@H](C)Sc3nncn3C)c2)cc2ccccc12
InChIInChI=1S/C23H22N4O2S/c1-15(30-23-26-24-14-27(23)2)17-9-6-7-16(11-17)12-21(28)20-13-18-8-4-5-10-19(18)22(25-20)29-3/h4-11,13-15H,12H2,1-3H3/t15-/m0/s1
InChIKeyGMDSLJLDEDQXQB-HNNXBMFYSA-N
MW418.52 g/mol
LogP4.65
Rot. Bonds7

About 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone

1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone (PubChem CID 167575571) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone
PubChem CID167575571
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone
SMILESCOc1nc(C(=O)Cc2cccc([C@H](C)Sc3nncn3C)c2)cc2ccccc12
InChIInChI=1S/C23H22N4O2S/c1-15(30-23-26-24-14-27(23)2)17-9-6-7-16(11-17)12-21(28)20-13-18-8-4-5-10-19(18)22(25-20)29-3/h4-11,13-15H,12H2,1-3H3/t15-/m0/s1
InChIKeyGMDSLJLDEDQXQB-HNNXBMFYSA-N
XLogP4.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
The IUPAC name of 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone (CID 167575571) is 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone.
What is the SMILES notation for 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
The canonical SMILES for 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone is COc1nc(C(=O)Cc2cccc([C@H](C)Sc3nncn3C)c2)cc2ccccc12.
What is the InChIKey of 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
The InChIKey is GMDSLJLDEDQXQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-15(30-23-26-24-14-27(23)2)17-9-6-7-16(11-17)12-21(28)20-13-18-8-4-5-10-19(18)22(25-20)29-3/h4-11,13-15H,12H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone?
1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone has a molecular weight of 418.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyisoquinolin-3-yl)-2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]ethanone is sourced from PubChem (CID 167575571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).