ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate

C21H24N2O3S — CID 121446996

IUPACethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(-c3cccc(SC(C)C)n3)ccc2C1=O
InChIInChI=1S/C21H24N2O3S/c1-4-26-20(24)13-23-11-10-15-12-16(8-9-17(15)21(23)25)18-6-5-7-19(22-18)27-14(2)3/h5-9,12,14H,4,10-11,13H2,1-3H3
InChIKeyGDSMBXVHUMIHAF-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.81
Rot. Bonds6

About ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate

ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 121446996) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID121446996
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Nameethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCCOC(=O)CN1CCc2cc(-c3cccc(SC(C)C)n3)ccc2C1=O
InChIInChI=1S/C21H24N2O3S/c1-4-26-20(24)13-23-11-10-15-12-16(8-9-17(15)21(23)25)18-6-5-7-19(22-18)27-14(2)3/h5-9,12,14H,4,10-11,13H2,1-3H3
InChIKeyGDSMBXVHUMIHAF-UHFFFAOYSA-N
XLogP3.81
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate (CID 121446996) is ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate is CCOC(=O)CN1CCc2cc(-c3cccc(SC(C)C)n3)ccc2C1=O.
What is the InChIKey of ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is GDSMBXVHUMIHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-4-26-20(24)13-23-11-10-15-12-16(8-9-17(15)21(23)25)18-6-5-7-19(22-18)27-14(2)3/h5-9,12,14H,4,10-11,13H2,1-3H3.
What are the key properties of ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate?
ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 384.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-oxo-6-(6-propan-2-ylsulfanyl-2-pyridinyl)-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 121446996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).