(4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol

C29H28ClNOS — CID 173074317

About (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol

(4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol (PubChem CID 173074317) has the molecular formula C29H28ClNOS and a molecular weight of 474.07 g/mol. Its IUPAC name is (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol.

Molecular Properties

• Compound Name: (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol
• PubChem CID: 173074317
• Molecular Formula: C29H28ClNOS
• Molecular Weight: 474.07 g/mol
• Exact Mass: 473.16
• IUPAC Name: (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol
• SMILES: CC(C)(O)C(Cc1ccccc1)[C@@H](S)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C29H28ClNOS/c1-29(2,32)26(18-20-7-4-3-5-8-20)28(33)23-10-6-9-21(17-23)11-15-25-16-13-22-12-14-24(30)19-27(22)31-25/h3-17,19,26,28,32-33H,18H2,1-2H3/t26?,28-/m0/s1
• InChIKey: CGBVOZXIWVXHCR-RXBHZZDJSA-N
• XLogP: 7.66
• TPSA: 33.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.07
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol?

The IUPAC name of (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol (CID 173074317) is (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol.

What is the SMILES notation for (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol?

The canonical SMILES for (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol is CC(C)(O)C(Cc1ccccc1)[C@@H](S)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol?

The InChIKey is CGBVOZXIWVXHCR-RXBHZZDJSA-N. The full InChI is InChI=1S/C29H28ClNOS/c1-29(2,32)26(18-20-7-4-3-5-8-20)28(33)23-10-6-9-21(17-23)11-15-25-16-13-22-12-14-24(30)19-27(22)31-25/h3-17,19,26,28,32-33H,18H2,1-2H3/t26?,28-/m0/s1.

What are the key properties of (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol?

(4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol has a molecular weight of 474.07 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol is sourced from PubChem (CID 173074317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).