furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone

C23H34N2O2S — CID 90654963

IUPACfuran-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone
SMILESCC(C)c1ccc(C(=O)c2ccco2)c(SCCCCCCCCN(C)[11CH3])n1
InChIInChI=1S/C23H34N2O2S/c1-18(2)20-14-13-19(22(26)21-12-11-16-27-21)23(24-20)28-17-10-8-6-5-7-9-15-25(3)4/h11-14,16,18H,5-10,15,17H2,1-4H3/i3-1
InChIKeySMSADWUAETZEMG-KTXUZGJCSA-N
MW401.60 g/mol
LogP6.02
Rot. Bonds13

About furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone

furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone (PubChem CID 90654963) has the molecular formula C23H34N2O2S and a molecular weight of 401.60 g/mol. Its IUPAC name is furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone
PubChem CID90654963
Molecular FormulaC23H34N2O2S
Molecular Weight401.60 g/mol
Exact Mass401.25
IUPAC Namefuran-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone
SMILESCC(C)c1ccc(C(=O)c2ccco2)c(SCCCCCCCCN(C)[11CH3])n1
InChIInChI=1S/C23H34N2O2S/c1-18(2)20-14-13-19(22(26)21-12-11-16-27-21)23(24-20)28-17-10-8-6-5-7-9-15-25(3)4/h11-14,16,18H,5-10,15,17H2,1-4H3/i3-1
InChIKeySMSADWUAETZEMG-KTXUZGJCSA-N
XLogP6.02
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone with MolForge

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Related Compounds

6-Cyclopropyl-4-(2-furyl)-2-[(2-oxo-2-phenylethyl)thio]nicotinonitrile
CID 571251
6-Tert-butyl-2-[(cyanomethyl)sulfanyl]-4-(furan-2-yl)pyridine-3-carbonitrile
CID 660809
6-Cyclopropyl-2-ethylsulfanyl-4-(furan-2-yl)pyridine-3-carbonitrile
CID 694333
2-(6-(Furan-3-yl)pyridin-2-yloxy)-N,N-dimethyl-ethanamine
CID 46233352
2-[2-(Diethylamino)-2-thioxoethylthio]-4-(2-furyl)-6-phenylpyridine-3-carbonit rile
CID 1261602
Furan-2-yl-(2-methyl-3-pyridinyl)methanone
CID 105099330
2-Ethylsulfanyl-4-(furan-2-yl)-6-phenylpyridine-3-carbonitrile
CID 14435105
Furan-2-yl-(2-methylsulfanyl-4-phenylquinolin-3-yl)methanone
CID 139256396
[2-[8-(Dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone
CID 91669377
4-(Furan-2-yl)-6-methyl-2-methylsulfanylpyridine-3-carbonitrile
CID 749402
6-Cyclopropyl-4-(furan-2-yl)-2-(5-methyl-2-oxocyclohexyl)sulfanylpyridine-3-carbonitrile
CID 172003546
[2-[6-(Dimethylamino)hexoxy]-6-methyl-3-pyridinyl]-thiophen-2-ylmethanone
CID 15135670

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone?
The IUPAC name of furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone (CID 90654963) is furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone.
What is the SMILES notation for furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone?
The canonical SMILES for furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone is CC(C)c1ccc(C(=O)c2ccco2)c(SCCCCCCCCN(C)[11CH3])n1.
What is the InChIKey of furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone?
The InChIKey is SMSADWUAETZEMG-KTXUZGJCSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-18(2)20-14-13-19(22(26)21-12-11-16-27-21)23(24-20)28-17-10-8-6-5-7-9-15-25(3)4/h11-14,16,18H,5-10,15,17H2,1-4H3/i3-1.
What are the key properties of furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone?
furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone has a molecular weight of 401.60 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[2-[8-[methyl((111C)methyl)amino]octylsulfanyl]-6-propan-2-yl-3-pyridinyl]methanone is sourced from PubChem (CID 90654963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).