1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate

C23H24N2O9S — CID 16958719

About 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 16958719) has the molecular formula C23H24N2O9S and a molecular weight of 504.52 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate
• PubChem CID: 16958719
• Molecular Formula: C23H24N2O9S
• Molecular Weight: 504.52 g/mol
• Exact Mass: 504.12
• IUPAC Name: 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C23H24N2O9S/c1-12(2)34-23(29)19-16-6-4-5-7-17(16)35-20(19)24-18(26)11-33-22(28)14-8-13(21(27)32-3)9-15(10-14)25(30)31/h8-10,12H,4-7,11H2,1-3H3,(H,24,26)
• InChIKey: ZOYSGSZXWFCWRC-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 151.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.52
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate?

The IUPAC name of 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate (CID 16958719) is 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate.

What is the SMILES notation for 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate?

The canonical SMILES for 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc([N+](=O)[O-])c1.

What is the InChIKey of 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate?

The InChIKey is ZOYSGSZXWFCWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O9S/c1-12(2)34-23(29)19-16-6-4-5-7-17(16)35-20(19)24-18(26)11-33-22(28)14-8-13(21(27)32-3)9-15(10-14)25(30)31/h8-10,12H,4-7,11H2,1-3H3,(H,24,26).

What are the key properties of 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate?

1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 504.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 3-O-[2-oxo-2-[(3-propan-2-yloxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]ethyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 16958719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).