2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone

C21H16Cl2N2O3S — CID 59164558

IUPAC2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
SMILES[C-]#[N+]C1=C(SCC(=O)c2ccc(Cl)cc2Cl)NC(C)=C(C(C)=O)C1c1ccco1
InChIInChI=1S/C21H16Cl2N2O3S/c1-11-18(12(2)26)19(17-5-4-8-28-17)20(24-3)21(25-11)29-10-16(27)14-7-6-13(22)9-15(14)23/h4-9,19,25H,10H2,1-2H3
InChIKeyFISDIEPDPMQXNB-UHFFFAOYSA-N
MW447.34 g/mol
LogP5.84
Rot. Bonds6

About 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone

2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone (PubChem CID 59164558) has the molecular formula C21H16Cl2N2O3S and a molecular weight of 447.34 g/mol. Its IUPAC name is 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
PubChem CID59164558
Molecular FormulaC21H16Cl2N2O3S
Molecular Weight447.34 g/mol
Exact Mass446.03
IUPAC Name2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone
SMILES[C-]#[N+]C1=C(SCC(=O)c2ccc(Cl)cc2Cl)NC(C)=C(C(C)=O)C1c1ccco1
InChIInChI=1S/C21H16Cl2N2O3S/c1-11-18(12(2)26)19(17-5-4-8-28-17)20(24-3)21(25-11)29-10-16(27)14-7-6-13(22)9-15(14)23/h4-9,19,25H,10H2,1-2H3
InChIKeyFISDIEPDPMQXNB-UHFFFAOYSA-N
XLogP5.84
TPSA63.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.34
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone (CID 59164558) is 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone is [C-]#[N+]C1=C(SCC(=O)c2ccc(Cl)cc2Cl)NC(C)=C(C(C)=O)C1c1ccco1.
What is the InChIKey of 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
The InChIKey is FISDIEPDPMQXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3S/c1-11-18(12(2)26)19(17-5-4-8-28-17)20(24-3)21(25-11)29-10-16(27)14-7-6-13(22)9-15(14)23/h4-9,19,25H,10H2,1-2H3.
What are the key properties of 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone?
2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone has a molecular weight of 447.34 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-4-(furan-2-yl)-3-isocyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-1-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 59164558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).