methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C29H35N5O3S — CID 133223190

About methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 133223190) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 133223190
• Molecular Formula: C29H35N5O3S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.25
• IUPAC Name: methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1C
• InChI: InChI=1S/C29H35N5O3S/c1-20-19-23(21(2)34(20)25-11-5-4-9-22(25)28(35)36-3)27-26(24-10-6-7-12-30-24)31-29(38)33(27)14-8-13-32-15-17-37-18-16-32/h4-7,9-12,19,26-27H,8,13-18H2,1-3H3,(H,31,38)
• InChIKey: XRDYOPCSWSJRIG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 133223190) is methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(C)cc(C2C(c3ccccn3)NC(=S)N2CCCN2CCOCC2)c1C.

What is the InChIKey of methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The InChIKey is XRDYOPCSWSJRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-20-19-23(21(2)34(20)25-11-5-4-9-22(25)28(35)36-3)27-26(24-10-6-7-12-30-24)31-29(38)33(27)14-8-13-32-15-17-37-18-16-32/h4-7,9-12,19,26-27H,8,13-18H2,1-3H3,(H,31,38).

What are the key properties of methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 533.70 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2,5-dimethyl-3-[3-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133223190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).