methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C28H26N4O6S2 — CID 100655113

About methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100655113) has the molecular formula C28H26N4O6S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100655113
• Molecular Formula: C28H26N4O6S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.13
• IUPAC Name: methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC)c(NS(C)(=O)=O)c3)o2)c1
• InChI: InChI=1S/C28H26N4O6S2/c1-36-23-11-10-19(16-21(23)31-40(3,34)35)32-26(25(30-28(32)39)20-9-4-5-14-29-20)24-13-12-22(38-24)17-7-6-8-18(15-17)27(33)37-2/h4-16,25-26,31H,1-3H3,(H,30,39)/t25-,26-/m1/s1
• InChIKey: UQAZWDQHQUWZON-CLJLJLNGSA-N
• XLogP: 4.69
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100655113) is methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC)c(NS(C)(=O)=O)c3)o2)c1.

What is the InChIKey of methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is UQAZWDQHQUWZON-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H26N4O6S2/c1-36-23-11-10-19(16-21(23)31-40(3,34)35)32-26(25(30-28(32)39)20-9-4-5-14-29-20)24-13-12-22(38-24)17-7-6-8-18(15-17)27(33)37-2/h4-16,25-26,31H,1-3H3,(H,30,39)/t25-,26-/m1/s1.

What are the key properties of methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 578.67 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(4S,5S)-3-[3-(methanesulfonamido)-4-methoxyphenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100655113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).