methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

C31H31N5O3S — CID 133157457

About methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate

methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (PubChem CID 133157457) has the molecular formula C31H31N5O3S and a molecular weight of 553.69 g/mol. Its IUPAC name is methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• PubChem CID: 133157457
• Molecular Formula: C31H31N5O3S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.21
• IUPAC Name: methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)c1
• InChI: InChI=1S/C31H31N5O3S/c1-19(2)29(37)33-24-14-13-23(17-20(24)3)36-28(27(34-31(36)40)25-11-5-6-15-32-25)26-12-8-16-35(26)22-10-7-9-21(18-22)30(38)39-4/h5-19,27-28H,1-4H3,(H,33,37)(H,34,40)
• InChIKey: IWEVZOMRXHDVPC-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate (CID 133157457) is methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2cccc2C2C(c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(C)c2)c1.

What is the InChIKey of methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

The InChIKey is IWEVZOMRXHDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3S/c1-19(2)29(37)33-24-14-13-23(17-20(24)3)36-28(27(34-31(36)40)25-11-5-6-15-32-25)26-12-8-16-35(26)22-10-7-9-21(18-22)30(38)39-4/h5-19,27-28H,1-4H3,(H,33,37)(H,34,40).

What are the key properties of methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate?

methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate has a molecular weight of 553.69 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[3-[3-methyl-4-(2-methylpropanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 133157457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).