propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate

C16H19NO3S — CID 864465

IUPACpropan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
SMILESCOc1ccc2nc(C)cc(SCC(=O)OC(C)C)c2c1
InChIInChI=1S/C16H19NO3S/c1-10(2)20-16(18)9-21-15-7-11(3)17-14-6-5-12(19-4)8-13(14)15/h5-8,10H,9H2,1-4H3
InChIKeyBRSBUYKGVDCCGF-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.60
Rot. Bonds5

About propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate

propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate (PubChem CID 864465) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
PubChem CID864465
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namepropan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate
SMILESCOc1ccc2nc(C)cc(SCC(=O)OC(C)C)c2c1
InChIInChI=1S/C16H19NO3S/c1-10(2)20-16(18)9-21-15-7-11(3)17-14-6-5-12(19-4)8-13(14)15/h5-8,10H,9H2,1-4H3
InChIKeyBRSBUYKGVDCCGF-UHFFFAOYSA-N
XLogP3.60
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]amino]acetate
CID 3168833
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 3168482
4-[[1-carboxy-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylethyl]amino]-4-oxobutanoic acid
CID 22109432
N'-[2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetyl]-2-phenoxyacetohydrazide
CID 3168483
(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(6-methoxy-2-methylquinolin-4-yl)sulfanylpropanoic acid
CID 42536978
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 1130754
propan-2-yl 2-(4-methoxyphenyl)sulfanylacetate
CID 60704324
(2S)-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylbutanedioic acid
CID 40900142
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 135468605
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetamide
CID 136791930
2-(6-methoxy-2-methylquinolin-4-yl)sulfanyl-N-(6-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetamide
CID 42537952
methyl 3-(6-methoxy-2-methylquinolin-4-yl)-3-oxopropanoate
CID 82667452

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate (CID 864465) is propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate is COc1ccc2nc(C)cc(SCC(=O)OC(C)C)c2c1.
What is the InChIKey of propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate?
The InChIKey is BRSBUYKGVDCCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10(2)20-16(18)9-21-15-7-11(3)17-14-6-5-12(19-4)8-13(14)15/h5-8,10H,9H2,1-4H3.
What are the key properties of propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate?
propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate has a molecular weight of 305.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-methoxy-2-methylquinolin-4-yl)sulfanylacetate is sourced from PubChem (CID 864465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).