[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

C23H29ClN2O6S — CID 17493968

About [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 17493968) has the molecular formula C23H29ClN2O6S and a molecular weight of 497.01 g/mol. Its IUPAC name is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
• PubChem CID: 17493968
• Molecular Formula: C23H29ClN2O6S
• Molecular Weight: 497.01 g/mol
• Exact Mass: 496.14
• IUPAC Name: [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
• SMILES: CCN(C(=O)C(C)OC(=O)c1cc(C)n(-c2cc(Cl)ccc2OC)c1C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H29ClN2O6S/c1-6-25(18-9-10-33(29,30)13-18)22(27)16(4)32-23(28)19-11-14(2)26(15(19)3)20-12-17(24)7-8-21(20)31-5/h7-8,11-12,16,18H,6,9-10,13H2,1-5H3
• InChIKey: ZXWKIODDRDWUDA-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 94.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.01
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?

The IUPAC name of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate (CID 17493968) is [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate.

What is the SMILES notation for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?

The canonical SMILES for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is CCN(C(=O)C(C)OC(=O)c1cc(C)n(-c2cc(Cl)ccc2OC)c1C)C1CCS(=O)(=O)C1.

What is the InChIKey of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?

The InChIKey is ZXWKIODDRDWUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O6S/c1-6-25(18-9-10-33(29,30)13-18)22(27)16(4)32-23(28)19-11-14(2)26(15(19)3)20-12-17(24)7-8-21(20)31-5/h7-8,11-12,16,18H,6,9-10,13H2,1-5H3.

What are the key properties of [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate?

[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 497.01 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 17493968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).