methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate

C32H32Cl2N4O4S2 — CID 11104348

About methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate

methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate (PubChem CID 11104348) has the molecular formula C32H32Cl2N4O4S2 and a molecular weight of 671.67 g/mol. Its IUPAC name is methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate.

Molecular Properties

• Compound Name: methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate
• PubChem CID: 11104348
• Molecular Formula: C32H32Cl2N4O4S2
• Molecular Weight: 671.67 g/mol
• Exact Mass: 670.12
• IUPAC Name: methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate
• SMILES: [H]/N=C(\SC)c1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)c1
• InChI: InChI=1S/C32H32Cl2N4O4S2/c1-19-15-20(2)37-30-23(19)9-5-11-27(30)42-18-24-25(33)12-13-28(29(24)34)44(40,41)38-14-6-10-26(38)32(39)36-17-21-7-4-8-22(16-21)31(35)43-3/h4-5,7-9,11-13,15-16,26,35H,6,10,14,17-18H2,1-3H3,(H,36,39)/b35-31-/t26-/m0/s1
• InChIKey: QAFQDQHGLDPAMD-BQSMVRIRSA-N
• XLogP: 6.90
• TPSA: 112.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate?

The IUPAC name of methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate (CID 11104348) is methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate.

What is the SMILES notation for methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate?

The canonical SMILES for methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate is [H]/N=C(\SC)c1cccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)c1.

What is the InChIKey of methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate?

The InChIKey is QAFQDQHGLDPAMD-BQSMVRIRSA-N. The full InChI is InChI=1S/C32H32Cl2N4O4S2/c1-19-15-20(2)37-30-23(19)9-5-11-27(30)42-18-24-25(33)12-13-28(29(24)34)44(40,41)38-14-6-10-26(38)32(39)36-17-21-7-4-8-22(16-21)31(35)43-3/h4-5,7-9,11-13,15-16,26,35H,6,10,14,17-18H2,1-3H3,(H,36,39)/b35-31-/t26-/m0/s1.

What are the key properties of methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate?

methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate has a molecular weight of 671.67 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[[(2S)-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carbonyl]amino]methyl]benzenecarboximidothioate is sourced from PubChem (CID 11104348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).