1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone

C25H21N3OS — CID 57328865

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1nnccc1-c1cccc2ccccc12)N1CCc2ccccc2C1
InChIInChI=1S/C25H21N3OS/c29-24(28-15-13-18-6-1-2-8-20(18)16-28)17-30-25-23(12-14-26-27-25)22-11-5-9-19-7-3-4-10-21(19)22/h1-12,14H,13,15-17H2
InChIKeyYHGSMWRPBXJRBC-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.97
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone (PubChem CID 57328865) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone
PubChem CID57328865
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1nnccc1-c1cccc2ccccc12)N1CCc2ccccc2C1
InChIInChI=1S/C25H21N3OS/c29-24(28-15-13-18-6-1-2-8-20(18)16-28)17-30-25-23(12-14-26-27-25)22-11-5-9-19-7-3-4-10-21(19)22/h1-12,14H,13,15-17H2
InChIKeyYHGSMWRPBXJRBC-UHFFFAOYSA-N
XLogP4.97
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone (CID 57328865) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone is O=C(CSc1nnccc1-c1cccc2ccccc12)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone?
The InChIKey is YHGSMWRPBXJRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3OS/c29-24(28-15-13-18-6-1-2-8-20(18)16-28)17-30-25-23(12-14-26-27-25)22-11-5-9-19-7-3-4-10-21(19)22/h1-12,14H,13,15-17H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone has a molecular weight of 411.53 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone is sourced from PubChem (CID 57328865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).