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

C29H28ClNOS — CID 173074317

IUPAC(4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol
SMILESCC(C)(O)C(Cc1ccccc1)[C@@H](S)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=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
InChIKeyCGBVOZXIWVXHCR-RXBHZZDJSA-N
MW474.07 g/mol
LogP7.66
Rot. Bonds7

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 CID173074317
Molecular FormulaC29H28ClNOS
Molecular Weight474.07 g/mol
Exact Mass473.16
IUPAC Name(4R)-3-benzyl-4-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methyl-4-sulfanylbutan-2-ol
SMILESCC(C)(O)C(Cc1ccccc1)[C@@H](S)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=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
InChIKeyCGBVOZXIWVXHCR-RXBHZZDJSA-N
XLogP7.66
TPSA33.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.07
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).