methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate

C22H21NO3S — CID 135182636

IUPACmethyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cccc3nc(C#CS(C)(C)C)ccc23)cc1
InChIInChI=1S/C22H21NO3S/c1-25-22(24)16-8-11-18(12-9-16)26-21-7-5-6-20-19(21)13-10-17(23-20)14-15-27(2,3)4/h5-13H,1-4H3
InChIKeyDTLNTZQNQYPZCB-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.82
Rot. Bonds3

About methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate

methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate (PubChem CID 135182636) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate
PubChem CID135182636
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Namemethyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2cccc3nc(C#CS(C)(C)C)ccc23)cc1
InChIInChI=1S/C22H21NO3S/c1-25-22(24)16-8-11-18(12-9-16)26-21-7-5-6-20-19(21)13-10-17(23-20)14-15-27(2,3)4/h5-13H,1-4H3
InChIKeyDTLNTZQNQYPZCB-UHFFFAOYSA-N
XLogP4.82
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate with MolForge

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Related Compounds

methyl 4-[2-(2-trimethylsilylethynyl)quinolin-5-yl]oxybenzoate
CID 140880344
2-[5-[4-(2-methoxyethoxy)phenoxy]quinolin-2-yl]ethynyl-trimethyl-λ4-sulfane
CID 135182259
CID 145139279
CID 145139279
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692
methyl 4-(2,3-dicyanophenoxy)benzoate
CID 902671
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-(2-pyridin-4-ylquinazolin-4-yl)oxybenzoate
CID 1383405
methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
anisole;methyl 4-methoxybenzoate
CID 158093995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate?
The IUPAC name of methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate (CID 135182636) is methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate?
The canonical SMILES for methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate is COC(=O)c1ccc(Oc2cccc3nc(C#CS(C)(C)C)ccc23)cc1.
What is the InChIKey of methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate?
The InChIKey is DTLNTZQNQYPZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-25-22(24)16-8-11-18(12-9-16)26-21-7-5-6-20-19(21)13-10-17(23-20)14-15-27(2,3)4/h5-13H,1-4H3.
What are the key properties of methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate?
methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate has a molecular weight of 379.48 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(trimethyl-λ4-sulfanyl)ethynyl]quinolin-5-yl]oxybenzoate is sourced from PubChem (CID 135182636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).