bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride

C66H59Cl3N2O9S3 — CID 158690644

About bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride

bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride (PubChem CID 158690644) has the molecular formula C66H59Cl3N2O9S3 and a molecular weight of 1226.76 g/mol. Its IUPAC name is bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride.

Molecular Properties

• Compound Name: bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride
• PubChem CID: 158690644
• Molecular Formula: C66H59Cl3N2O9S3
• Molecular Weight: 1226.76 g/mol
• Exact Mass: 1224.24
• IUPAC Name: bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride
• SMILES: COC(=O)c1ccccc1CC[C@@H](SC(C)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.COC(=O)c1ccccc1CC[C@@H](SC(C)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.Cl.OOOSc1ccccc1
• InChI: InChI=1S/2C30H26ClNO3S.C6H6O3S.ClH/c2*1-20(33)36-29(17-13-22-7-3-4-9-27(22)30(34)35-2)24-8-5-6-21(18-24)10-15-26-16-12-23-11-14-25(31)19-28(23)32-26;7-8-9-10-6-4-2-1-3-5-6;/h2*3-12,14-16,18-19,29H,13,17H2,1-2H3;1-5,7H;1H/b2*15-10+;;/t2*29-;;/m11../s1
• InChIKey: GMFWVLFQDUXNAE-VDKNYMLBSA-N
• XLogP: 18.13
• TPSA: 151.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.76
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride?

The IUPAC name of bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride (CID 158690644) is bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride.

What is the SMILES notation for bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride?

The canonical SMILES for bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride is COC(=O)c1ccccc1CC[C@@H](SC(C)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.COC(=O)c1ccccc1CC[C@@H](SC(C)=O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.Cl.OOOSc1ccccc1.

What is the InChIKey of bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride?

The InChIKey is GMFWVLFQDUXNAE-VDKNYMLBSA-N. The full InChI is InChI=1S/2C30H26ClNO3S.C6H6O3S.ClH/c2*1-20(33)36-29(17-13-22-7-3-4-9-27(22)30(34)35-2)24-8-5-6-21(18-24)10-15-26-16-12-23-11-14-25(31)19-28(23)32-26;7-8-9-10-6-4-2-1-3-5-6;/h2*3-12,14-16,18-19,29H,13,17H2,1-2H3;1-5,7H;1H/b2*15-10+;;/t2*29-;;/m11../s1.

What are the key properties of bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride?

bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride has a molecular weight of 1226.76 g/mol, XLogP of 18.13, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(methyl 2-[(3R)-3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate);trioxidanylsulfanylbenzene;hydrochloride is sourced from PubChem (CID 158690644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).