1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine

C24H17ClN2S — CID 144614844

IUPAC1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine
SMILESClc1cc(CNSc2ccc(C#Cc3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C24H17ClN2S/c25-24-16-20(22-8-4-5-9-23(22)27-24)17-26-28-21-14-12-19(13-15-21)11-10-18-6-2-1-3-7-18/h1-9,12-16,26H,17H2
InChIKeyPXUCPQYUPJNEBR-UHFFFAOYSA-N
MW400.93 g/mol
LogP6.08
Rot. Bonds4

About 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine

1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine (PubChem CID 144614844) has the molecular formula C24H17ClN2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine.

Molecular Properties

Compound Name1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine
PubChem CID144614844
Molecular FormulaC24H17ClN2S
Molecular Weight400.93 g/mol
Exact Mass400.08
IUPAC Name1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine
SMILESClc1cc(CNSc2ccc(C#Cc3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C24H17ClN2S/c25-24-16-20(22-8-4-5-9-23(22)27-24)17-26-28-21-14-12-19(13-15-21)11-10-18-6-2-1-3-7-18/h1-9,12-16,26H,17H2
InChIKeyPXUCPQYUPJNEBR-UHFFFAOYSA-N
XLogP6.08
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine
CID 144614894
1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine
CID 144615007
N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine
CID 144615022
4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile
CID 144614879
2-chloro-4-pentadecylquinoline
CID 3679887
4-chloro-N-phenylsulfanylquinazolin-2-amine
CID 166991958
2-(4-chlorophenyl)-3,4-bis(2-phenylethynyl)quinoline
CID 139213790
2,6-bis(hydroxymethyl)-4-(2-phenylethynyl)phenol
CID 15501063
2-chloroquinolin-4-amine;hydrochloride
CID 71627055
2-chloro-4-(trifluoromethoxy)quinoline
CID 150452765
2-(2-chloro-6-hydroxyquinolin-4-yl)acetic acid
CID 84700355
2-chloro-4-(2-chlorophenyl)quinoline
CID 21488606

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine?
The IUPAC name of 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine (CID 144614844) is 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine.
What is the SMILES notation for 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine?
The canonical SMILES for 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine is Clc1cc(CNSc2ccc(C#Cc3ccccc3)cc2)c2ccccc2n1.
What is the InChIKey of 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine?
The InChIKey is PXUCPQYUPJNEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2S/c25-24-16-20(22-8-4-5-9-23(22)27-24)17-26-28-21-14-12-19(13-15-21)11-10-18-6-2-1-3-7-18/h1-9,12-16,26H,17H2.
What are the key properties of 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine?
1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine has a molecular weight of 400.93 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine is sourced from PubChem (CID 144614844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).