(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol

C27H24ClNS — CID 89010028

IUPAC(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol
SMILESCc1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C27H24ClNS/c1-19-5-2-3-7-21(19)12-16-27(30)23-8-4-6-20(17-23)9-14-25-15-11-22-10-13-24(28)18-26(22)29-25/h2-11,13-15,17-18,27,30H,12,16H2,1H3/b14-9+/t27-/m1/s1
InChIKeyRCJSSXSNZKZSNL-WKMZLRSWSA-N
MW430.02 g/mol
LogP7.97
Rot. Bonds6

About (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol

(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol (PubChem CID 89010028) has the molecular formula C27H24ClNS and a molecular weight of 430.02 g/mol. Its IUPAC name is (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol.

Molecular Properties

Compound Name(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol
PubChem CID89010028
Molecular FormulaC27H24ClNS
Molecular Weight430.02 g/mol
Exact Mass429.13
IUPAC Name(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol
SMILESCc1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C27H24ClNS/c1-19-5-2-3-7-21(19)12-16-27(30)23-8-4-6-20(17-23)9-14-25-15-11-22-10-13-24(28)18-26(22)29-25/h2-11,13-15,17-18,27,30H,12,16H2,1H3/b14-9+/t27-/m1/s1
InChIKeyRCJSSXSNZKZSNL-WKMZLRSWSA-N
XLogP7.97
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.02
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol?
The IUPAC name of (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol (CID 89010028) is (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol.
What is the SMILES notation for (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol?
The canonical SMILES for (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol is Cc1ccccc1CC[C@@H](S)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol?
The InChIKey is RCJSSXSNZKZSNL-WKMZLRSWSA-N. The full InChI is InChI=1S/C27H24ClNS/c1-19-5-2-3-7-21(19)12-16-27(30)23-8-4-6-20(17-23)9-14-25-15-11-22-10-13-24(28)18-26(22)29-25/h2-11,13-15,17-18,27,30H,12,16H2,1H3/b14-9+/t27-/m1/s1.
What are the key properties of (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol?
(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol has a molecular weight of 430.02 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol is sourced from PubChem (CID 89010028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).