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

C31H30N4O4S — CID 100708051

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

methyl 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (PubChem CID 100708051) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is methyl 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• PubChem CID: 100708051
• Molecular Formula: C31H30N4O4S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.20
• IUPAC Name: methyl 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)o1
• InChI: InChI=1S/C31H30N4O4S/c1-19-11-12-20(2)24(18-19)33-27(36)15-17-35-29(28(34-31(35)40)23-10-6-7-16-32-23)26-14-13-25(39-26)21-8-4-5-9-22(21)30(37)38-3/h4-14,16,18,28-29H,15,17H2,1-3H3,(H,33,36)(H,34,40)/t28-,29-/m1/s1
• InChIKey: KVNLASAJAABDQW-FQLXRVMXSA-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 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate (CID 100708051) is methyl 2-[5-[(4S,5S)-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 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate?

The canonical SMILES for methyl 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cc(C)ccc2C)o1.

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

The InChIKey is KVNLASAJAABDQW-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-19-11-12-20(2)24(18-19)33-27(36)15-17-35-29(28(34-31(35)40)23-10-6-7-16-32-23)26-14-13-25(39-26)21-8-4-5-9-22(21)30(37)38-3/h4-14,16,18,28-29H,15,17H2,1-3H3,(H,33,36)(H,34,40)/t28-,29-/m1/s1.

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

methyl 2-[5-[(4S,5S)-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 2-[5-[(4S,5S)-3-[3-(2,5-dimethylanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]furan-2-yl]benzoate is sourced from PubChem (CID 100708051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).