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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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).