methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

C30H31N5O4S2 — CID 133208092

About methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 133208092) has the molecular formula C30H31N5O4S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 133208092
• Molecular Formula: C30H31N5O4S2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.18
• IUPAC Name: methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)c(C)c3)c2C)c1
• InChI: InChI=1S/C30H31N5O4S2/c1-18-15-23(12-13-25(18)33-41(5,37)38)35-28(27(32-30(35)40)26-11-6-7-14-31-26)24-16-19(2)34(20(24)3)22-10-8-9-21(17-22)29(36)39-4/h6-17,27-28,33H,1-5H3,(H,32,40)
• InChIKey: BGEBGGGMFHGOCC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 133208092) is methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3c3ccc(NS(C)(=O)=O)c(C)c3)c2C)c1.

What is the InChIKey of methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

The InChIKey is BGEBGGGMFHGOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S2/c1-18-15-23(12-13-25(18)33-41(5,37)38)35-28(27(32-30(35)40)26-11-6-7-14-31-26)24-16-19(2)34(20(24)3)22-10-8-9-21(17-22)29(36)39-4/h6-17,27-28,33H,1-5H3,(H,32,40).

What are the key properties of methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate?

methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 589.74 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[3-[4-(methanesulfonamido)-3-methylphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 133208092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).