methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

C31H30N4O4S — CID 100708037

About methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate

methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100708037) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100708037
• Molecular Formula: C31H30N4O4S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.20
• IUPAC Name: methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-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)N3CCC(=O)Nc3cc(C)ccc3C)o2)c1
• InChI: InChI=1S/C31H30N4O4S/c1-19-10-11-20(2)24(17-19)33-27(36)14-16-35-29(28(34-31(35)40)23-9-4-5-15-32-23)26-13-12-25(39-26)21-7-6-8-22(18-21)30(37)38-3/h4-13,15,17-18,28-29H,14,16H2,1-3H3,(H,33,36)(H,34,40)/t28-,29-/m0/s1
• InChIKey: QEYHMYASBQYUOC-VMPREFPWSA-N
• XLogP: 5.75
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.75
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-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100708037) is methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-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)N3CCC(=O)Nc3cc(C)ccc3C)o2)c1.

What is the InChIKey of methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The InChIKey is QEYHMYASBQYUOC-VMPREFPWSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-19-10-11-20(2)24(17-19)33-27(36)14-16-35-29(28(34-31(35)40)23-9-4-5-15-32-23)26-13-12-25(39-26)21-7-6-8-22(18-21)30(37)38-3/h4-13,15,17-18,28-29H,14,16H2,1-3H3,(H,33,36)(H,34,40)/t28-,29-/m0/s1.

What are the key properties of methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate has a molecular weight of 554.67 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(4R,5R)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100708037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).