2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate

C21H31NO3S — CID 168898247

IUPAC2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc2c(c1)CCN(C)C2=O
InChIInChI=1S/C21H31NO3S/c1-4-6-7-16(5-2)15-25-20(23)11-13-26-18-8-9-19-17(14-18)10-12-22(3)21(19)24/h8-9,14,16H,4-7,10-13,15H2,1-3H3
InChIKeyBTNCDOXDKAYDJQ-UHFFFAOYSA-N
MW377.55 g/mol
LogP4.56
Rot. Bonds10

About 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate

2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate (PubChem CID 168898247) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
PubChem CID168898247
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate
SMILESCCCCC(CC)COC(=O)CCSc1ccc2c(c1)CCN(C)C2=O
InChIInChI=1S/C21H31NO3S/c1-4-6-7-16(5-2)15-25-20(23)11-13-26-18-8-9-19-17(14-18)10-12-22(3)21(19)24/h8-9,14,16H,4-7,10-13,15H2,1-3H3
InChIKeyBTNCDOXDKAYDJQ-UHFFFAOYSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate with MolForge

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Related Compounds

2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59581037
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
2-ethylhexyl 3-[(6-bromo-3,3-dimethyl-1,2-dihydroinden-5-yl)sulfanyl]propanoate
CID 59581008
2-ethylhexyl 3-[(7-bromo-1-benzofuran-5-yl)sulfanyl]propanoate
CID 59580990
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
2-ethylhexyl 3-[[2-(azetidin-1-yl)-3-chloro-4-pyridinyl]sulfanyl]propanoate
CID 150312948
2-ethylhexyl 3-[[2-[3-cyano-3-(hydroxymethyl)azetidin-1-yl]-4-pyridinyl]sulfanyl]propanoate
CID 168832102
2-ethylhexyl 3-[4-methoxy-3-[2-methoxy-4-(2-methoxyiminopropyl)-5-oxocyclopenten-1-yl]phenyl]sulfanylpropanoate
CID 142401762
2-ethylhexyl 3-[3-[4-(methoxyiminomethyl)oxan-4-yl]phenyl]sulfanylpropanoate
CID 86613823

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate?
The IUPAC name of 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate (CID 168898247) is 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate.
What is the SMILES notation for 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate?
The canonical SMILES for 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate is CCCCC(CC)COC(=O)CCSc1ccc2c(c1)CCN(C)C2=O.
What is the InChIKey of 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate?
The InChIKey is BTNCDOXDKAYDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-4-6-7-16(5-2)15-25-20(23)11-13-26-18-8-9-19-17(14-18)10-12-22(3)21(19)24/h8-9,14,16H,4-7,10-13,15H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate?
2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate has a molecular weight of 377.55 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)sulfanyl]propanoate is sourced from PubChem (CID 168898247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).