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

C25H21N3OS — CID 57328864

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1nnccc1-c1cccc2ccccc12)N1CCCc2ccccc21
InChIInChI=1S/C25H21N3OS/c29-24(28-16-6-10-19-8-2-4-13-23(19)28)17-30-25-22(14-15-26-27-25)21-12-5-9-18-7-1-3-11-20(18)21/h1-5,7-9,11-15H,6,10,16-17H2
InChIKeyRSIAOMGHSNTPGJ-UHFFFAOYSA-N
MW411.53 g/mol
LogP5.37
Rot. Bonds4

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone (PubChem CID 57328864) has the molecular formula C25H21N3OS and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone
PubChem CID57328864
Molecular FormulaC25H21N3OS
Molecular Weight411.53 g/mol
Exact Mass411.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone
SMILESO=C(CSc1nnccc1-c1cccc2ccccc12)N1CCCc2ccccc21
InChIInChI=1S/C25H21N3OS/c29-24(28-16-6-10-19-8-2-4-13-23(19)28)17-30-25-22(14-15-26-27-25)21-12-5-9-18-7-1-3-11-20(18)21/h1-5,7-9,11-15H,6,10,16-17H2
InChIKeyRSIAOMGHSNTPGJ-UHFFFAOYSA-N
XLogP5.37
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.37
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-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone (CID 57328864) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone is O=C(CSc1nnccc1-c1cccc2ccccc12)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone?
The InChIKey is RSIAOMGHSNTPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3OS/c29-24(28-16-6-10-19-8-2-4-13-23(19)28)17-30-25-22(14-15-26-27-25)21-12-5-9-18-7-1-3-11-20(18)21/h1-5,7-9,11-15H,6,10,16-17H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone has a molecular weight of 411.53 g/mol, XLogP of 5.37, 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-2H-quinolin-1-yl)-2-(4-naphthalen-1-ylpyridazin-3-yl)sulfanylethanone is sourced from PubChem (CID 57328864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).