[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C31H34N2O6S — CID 98419299

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98419299) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98419299
• Molecular Formula: C31H34N2O6S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.21
• IUPAC Name: [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)C[C@@H](C)C2)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C31H34N2O6S/c1-4-33(23-13-14-40(36,37)19-23)28(34)18-39-31(35)29-25-7-5-6-8-27(25)32-30-22(15-20(2)16-26(29)30)17-21-9-11-24(38-3)12-10-21/h5-12,17,20,23H,4,13-16,18-19H2,1-3H3/b22-17-/t20-,23+/m1/s1
• InChIKey: VICSLHRZPJOTPX-WHGHPFQDSA-N
• XLogP: 4.56
• TPSA: 102.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 98419299) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is CCN(C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)C[C@@H](C)C2)[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is VICSLHRZPJOTPX-WHGHPFQDSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-4-33(23-13-14-40(36,37)19-23)28(34)18-39-31(35)29-25-7-5-6-8-27(25)32-30-22(15-20(2)16-26(29)30)17-21-9-11-24(38-3)12-10-21/h5-12,17,20,23H,4,13-16,18-19H2,1-3H3/b22-17-/t20-,23+/m1/s1.

What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

[2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 562.69 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (2R,4Z)-4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98419299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).