[2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone

C23H34N2O2S — CID 91669377

IUPAC[2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone
SMILESCC(C)c1ccc(C(=O)c2ccco2)c(SCCCCCCCCN(C)C)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
InChIKeySMSADWUAETZEMG-UHFFFAOYSA-N
MW402.60 g/mol
LogP6.02
Rot. Bonds13

About [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone

[2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone (PubChem CID 91669377) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone
PubChem CID91669377
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Name[2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone
SMILESCC(C)c1ccc(C(=O)c2ccco2)c(SCCCCCCCCN(C)C)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
InChIKeySMSADWUAETZEMG-UHFFFAOYSA-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 ≤ 500402.60
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone?
The IUPAC name of [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone (CID 91669377) is [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone.
What is the SMILES notation for [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone?
The canonical SMILES for [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone is CC(C)c1ccc(C(=O)c2ccco2)c(SCCCCCCCCN(C)C)n1.
What is the InChIKey of [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone?
The InChIKey is SMSADWUAETZEMG-UHFFFAOYSA-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.
What are the key properties of [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone?
[2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone has a molecular weight of 402.60 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 [2-[8-(dimethylamino)octylsulfanyl]-6-propan-2-yl-3-pyridinyl]-(furan-2-yl)methanone is sourced from PubChem (CID 91669377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).