2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol

C29H28ClNOS — CID 5311297

IUPAC2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H28ClNOS/c1-29(2,32)26-9-4-3-7-21(26)13-17-28(33)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m1/s1
InChIKeyWZQJFYIKVBTOGT-MGUPHCMFSA-N
MW474.07 g/mol
LogP7.89
Rot. Bonds7

About 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol

2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol (PubChem CID 5311297) has the molecular formula C29H28ClNOS and a molecular weight of 474.07 g/mol. Its IUPAC name is 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol
PubChem CID5311297
Molecular FormulaC29H28ClNOS
Molecular Weight474.07 g/mol
Exact Mass473.16
IUPAC Name2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C29H28ClNOS/c1-29(2,32)26-9-4-3-7-21(26)13-17-28(33)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m1/s1
InChIKeyWZQJFYIKVBTOGT-MGUPHCMFSA-N
XLogP7.89
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 ≤ 57.89
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 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol (CID 5311297) is 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol?
The InChIKey is WZQJFYIKVBTOGT-MGUPHCMFSA-N. The full InChI is InChI=1S/C29H28ClNOS/c1-29(2,32)26-9-4-3-7-21(26)13-17-28(33)23-8-5-6-20(18-23)10-15-25-16-12-22-11-14-24(30)19-27(22)31-25/h3-12,14-16,18-19,28,32-33H,13,17H2,1-2H3/b15-10+/t28-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol?
2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol has a molecular weight of 474.07 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-sulfanylpropyl]phenyl]propan-2-ol is sourced from PubChem (CID 5311297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).