1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)

C41H51NO8S2 — CID 161121575

About 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)

1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione) (PubChem CID 161121575) has the molecular formula C41H51NO8S2 and a molecular weight of 749.99 g/mol. Its IUPAC name is 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione).

Molecular Properties

• Compound Name: 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)
• PubChem CID: 161121575
• Molecular Formula: C41H51NO8S2
• Molecular Weight: 749.99 g/mol
• Exact Mass: 749.31
• IUPAC Name: 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)
• SMILES: C.CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccccc12.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CCO.O=Cc1csc2ccccc12
• InChI: InChI=1S/C19H19NO2S.C9H6OS.2C5H8O2.C2H6O.CH4/c1-10-17(12(3)21)19(18(13(4)22)11(2)20-10)15-9-23-16-8-6-5-7-14(15)16;10-5-7-6-11-9-4-2-1-3-8(7)9;2*1-4(6)3-5(2)7;1-2-3;/h5-9,19-20H,1-4H3;1-6H;2*3H2,1-2H3;3H,2H2,1H3;1H4
• InChIKey: ULADTXYHEUFMKI-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 151.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.99
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)?

The IUPAC name of 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione) (CID 161121575) is 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione).

What is the SMILES notation for 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)?

The canonical SMILES for 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione) is C.CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccccc12.CC(=O)CC(C)=O.CC(=O)CC(C)=O.CCO.O=Cc1csc2ccccc12.

What is the InChIKey of 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)?

The InChIKey is ULADTXYHEUFMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S.C9H6OS.2C5H8O2.C2H6O.CH4/c1-10-17(12(3)21)19(18(13(4)22)11(2)20-10)15-9-23-16-8-6-5-7-14(15)16;10-5-7-6-11-9-4-2-1-3-8(7)9;2*1-4(6)3-5(2)7;1-2-3;/h5-9,19-20H,1-4H3;1-6H;2*3H2,1-2H3;3H,2H2,1H3;1H4.

What are the key properties of 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione)?

1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione) has a molecular weight of 749.99 g/mol, XLogP of 8.77, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone;1-benzothiophene-3-carbaldehyde;ethanol;methane;bis(pentane-2,4-dione) is sourced from PubChem (CID 161121575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).