[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C33H33N3O6S — CID 98409233

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 98409233) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 98409233
• Molecular Formula: C33H33N3O6S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.21
• IUPAC Name: [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)C[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C33H33N3O6S/c1-19(31(37)35-27-18-22(36(39)40)12-13-28(27)41-5)42-32(38)29-24-10-6-7-11-26(24)34-30-20(16-23-9-8-14-43-23)15-21(17-25(29)30)33(2,3)4/h6-14,16,18-19,21H,15,17H2,1-5H3,(H,35,37)/b20-16-/t19-,21-/m1/s1
• InChIKey: XFUTULXEMAAZEY-QAQBCRODSA-N
• XLogP: 7.55
• TPSA: 120.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 98409233) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1cccs1)C[C@@H](C(C)(C)C)C2.

What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is XFUTULXEMAAZEY-QAQBCRODSA-N. The full InChI is InChI=1S/C33H33N3O6S/c1-19(31(37)35-27-18-22(36(39)40)12-13-28(27)41-5)42-32(38)29-24-10-6-7-11-26(24)34-30-20(16-23-9-8-14-43-23)15-21(17-25(29)30)33(2,3)4/h6-14,16,18-19,21H,15,17H2,1-5H3,(H,35,37)/b20-16-/t19-,21-/m1/s1.

What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 599.71 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R,4Z)-2-tert-butyl-4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 98409233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).