methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

C26H29N5O5S — CID 133155853

About methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (PubChem CID 133155853) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
• PubChem CID: 133155853
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
• SMILES: COC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(OC)cc2[N+](=O)[O-])c1C
• InChI: InChI=1S/C26H29N5O5S/c1-16-14-19(17(2)30(16)21-11-10-18(35-3)15-22(21)31(33)34)25-24(20-8-5-6-12-27-20)28-26(37)29(25)13-7-9-23(32)36-4/h5-6,8,10-12,14-15,24-25H,7,9,13H2,1-4H3,(H,28,37)
• InChIKey: XABWLWUAEUUWMU-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 111.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?

The IUPAC name of methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (CID 133155853) is methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.

What is the SMILES notation for methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?

The canonical SMILES for methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is COC(=O)CCCN1C(=S)NC(c2ccccn2)C1c1cc(C)n(-c2ccc(OC)cc2[N+](=O)[O-])c1C.

What is the InChIKey of methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?

The InChIKey is XABWLWUAEUUWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-16-14-19(17(2)30(16)21-11-10-18(35-3)15-22(21)31(33)34)25-24(20-8-5-6-12-27-20)28-26(37)29(25)13-7-9-23(32)36-4/h5-6,8,10-12,14-15,24-25H,7,9,13H2,1-4H3,(H,28,37).

What are the key properties of methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?

methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate has a molecular weight of 523.62 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is sourced from PubChem (CID 133155853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).