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

C30H28N4O4S — CID 100559697

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

methyl 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100559697) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is methyl 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100559697
• Molecular Formula: C30H28N4O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.18
• IUPAC Name: methyl 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1C
• InChI: InChI=1S/C30H28N4O4S/c1-4-26(35)32-22-13-12-19(17-18(22)2)34-28(27(33-30(34)39)23-11-7-8-16-31-23)25-15-14-24(38-25)20-9-5-6-10-21(20)29(36)37-3/h5-17,27-28H,4H2,1-3H3,(H,32,35)(H,33,39)/t27-,28-/m1/s1
• InChIKey: WUQMVSWZMLDXLN-VSGBNLITSA-N
• XLogP: 5.96
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.96
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 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100559697) is methyl 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3ccccc3C(=O)OC)o2)cc1C.

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

The InChIKey is WUQMVSWZMLDXLN-VSGBNLITSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-4-26(35)32-22-13-12-19(17-18(22)2)34-28(27(33-30(34)39)23-11-7-8-16-31-23)25-15-14-24(38-25)20-9-5-6-10-21(20)29(36)37-3/h5-17,27-28H,4H2,1-3H3,(H,32,35)(H,33,39)/t27-,28-/m1/s1.

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

methyl 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 540.65 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(4S,5S)-3-[3-methyl-4-(propanoylamino)phenyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100559697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).