5-Acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile

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Basic information

CAS: 5691-17-8
Standard SMILES: CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIKey: VHARATGHRIWOTN-UHFFFAOYSA-N
Molecular formula: C21H18N2O3S
Average molar mass: 378.4 g/mol
Monoisotopic mass: 378.10381361

Names & identifiers

Preferred name: 5-Acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
IUPAC: 5-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile

Names & synonyms

5691-17-85-acetyl-4-(furan-2-yl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrileAC1MEWIASMR000103905Cambridge id 5691178MLS000107941CHEMBL1603505DTXSID10386408REGID_for_CID_2862222AB00093684-01SR-01000217130SR-01000217130-1

Show more names

5-ACETYL-4-(FURAN-2-YL)-6-METHYL-2-[(2-OXO-2-PHENYLETHYL)SULFANYL]-1,4-DIHYDROPYRIDINE-3-CARBONITRILE

Database identifiers

CAS: 5691-17-8
PubChem CID: 2862222
DTXSID: DTXSID10386408
ChEMBL: CHEMBL1603505

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 108 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 27
Formal charge: 0
Complexity: 725

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Compound notes

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