(2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid

C26H26ClNO3S — CID 173322629

About (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid

(2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid (PubChem CID 173322629) has the molecular formula C26H26ClNO3S and a molecular weight of 468.02 g/mol. Its IUPAC name is (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid
• PubChem CID: 173322629
• Molecular Formula: C26H26ClNO3S
• Molecular Weight: 468.02 g/mol
• Exact Mass: 467.13
• IUPAC Name: (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid
• SMILES: C[C@H](CS[C@@H](CCCC=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O
• InChI: InChI=1S/C26H26ClNO3S/c1-18(26(30)31)17-32-25(7-2-3-14-29)21-6-4-5-19(15-21)8-12-23-13-10-20-9-11-22(27)16-24(20)28-23/h4-6,8-16,18,25H,2-3,7,17H2,1H3,(H,30,31)/t18-,25+/m1/s1
• InChIKey: PLDRKPNUWJTZLB-CJAUYULYSA-N
• XLogP: 6.92
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.02
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid (CID 173322629) is (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid is C[C@H](CS[C@@H](CCCC=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(=O)O.

What is the InChIKey of (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid?

The InChIKey is PLDRKPNUWJTZLB-CJAUYULYSA-N. The full InChI is InChI=1S/C26H26ClNO3S/c1-18(26(30)31)17-32-25(7-2-3-14-29)21-6-4-5-19(15-21)8-12-23-13-10-20-9-11-22(27)16-24(20)28-23/h4-6,8-16,18,25H,2-3,7,17H2,1H3,(H,30,31)/t18-,25+/m1/s1.

What are the key properties of (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid?

(2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 468.02 g/mol, XLogP of 6.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-oxopentyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 173322629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).