6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one

C21H27N3OS — CID 146605081

IUPAC6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCSN(Cc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1)C(C)C
InChIInChI=1S/C21H27N3OS/c1-5-26-24(15(2)3)14-16-10-19(13-22-12-16)17-6-8-20-18(11-17)7-9-21(25)23(20)4/h6,8,10-13,15H,5,7,9,14H2,1-4H3
InChIKeyJANCKLGCCJUEBY-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.54
Rot. Bonds6

About 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 146605081) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID146605081
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCCSN(Cc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1)C(C)C
InChIInChI=1S/C21H27N3OS/c1-5-26-24(15(2)3)14-16-10-19(13-22-12-16)17-6-8-20-18(11-17)7-9-21(25)23(20)4/h6,8,10-13,15H,5,7,9,14H2,1-4H3
InChIKeyJANCKLGCCJUEBY-UHFFFAOYSA-N
XLogP4.54
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 146605081) is 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is CCSN(Cc1cncc(-c2ccc3c(c2)CCC(=O)N3C)c1)C(C)C.
What is the InChIKey of 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is JANCKLGCCJUEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-5-26-24(15(2)3)14-16-10-19(13-22-12-16)17-6-8-20-18(11-17)7-9-21(25)23(20)4/h6,8,10-13,15H,5,7,9,14H2,1-4H3.
What are the key properties of 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 369.53 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[[ethylsulfanyl(propan-2-yl)amino]methyl]-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 146605081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).