(2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide

C18H19ClN2O2S — CID 87577801

IUPAC(2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#CC(C)(C)NC(=O)[C@@H](Oc1ccc2nc(C)c(Cl)cc2c1)SC
InChIInChI=1S/C18H19ClN2O2S/c1-6-18(3,4)21-16(22)17(24-5)23-13-7-8-15-12(9-13)10-14(19)11(2)20-15/h1,7-10,17H,2-5H3,(H,21,22)/t17-/m0/s1
InChIKeyBQMQYAXQCDVVCN-KRWDZBQOSA-N
MW362.88 g/mol
LogP3.79
Rot. Bonds5

About (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide

(2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide (PubChem CID 87577801) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
PubChem CID87577801
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name(2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide
SMILESC#CC(C)(C)NC(=O)[C@@H](Oc1ccc2nc(C)c(Cl)cc2c1)SC
InChIInChI=1S/C18H19ClN2O2S/c1-6-18(3,4)21-16(22)17(24-5)23-13-7-8-15-12(9-13)10-14(19)11(2)20-15/h1,7-10,17H,2-5H3,(H,21,22)/t17-/m0/s1
InChIKeyBQMQYAXQCDVVCN-KRWDZBQOSA-N
XLogP3.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
The IUPAC name of (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide (CID 87577801) is (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
The canonical SMILES for (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide is C#CC(C)(C)NC(=O)[C@@H](Oc1ccc2nc(C)c(Cl)cc2c1)SC.
What is the InChIKey of (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
The InChIKey is BQMQYAXQCDVVCN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c1-6-18(3,4)21-16(22)17(24-5)23-13-7-8-15-12(9-13)10-14(19)11(2)20-15/h1,7-10,17H,2-5H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide?
(2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide has a molecular weight of 362.88 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-2-methylquinolin-6-yl)oxy-N-(2-methylbut-3-yn-2-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 87577801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).