methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate

C18H20N2O5S — CID 24991468

IUPACmethyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCSc1ccccn1
InChIInChI=1S/C18H20N2O5S/c1-23-14-10-12(18(22)25-3)13(11-15(14)24-2)20-16(21)7-9-26-17-6-4-5-8-19-17/h4-6,8,10-11H,7,9H2,1-3H3,(H,20,21)
InChIKeyPLOWEEAFDOEYGA-UHFFFAOYSA-N
MW376.43 g/mol
LogP3.01
Rot. Bonds8

About methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate

methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate (PubChem CID 24991468) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
PubChem CID24991468
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCSc1ccccn1
InChIInChI=1S/C18H20N2O5S/c1-23-14-10-12(18(22)25-3)13(11-15(14)24-2)20-16(21)7-9-26-17-6-4-5-8-19-17/h4-6,8,10-11H,7,9H2,1-3H3,(H,20,21)
InChIKeyPLOWEEAFDOEYGA-UHFFFAOYSA-N
XLogP3.01
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate (CID 24991468) is methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCSc1ccccn1.
What is the InChIKey of methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
The InChIKey is PLOWEEAFDOEYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-23-14-10-12(18(22)25-3)13(11-15(14)24-2)20-16(21)7-9-26-17-6-4-5-8-19-17/h4-6,8,10-11H,7,9H2,1-3H3,(H,20,21).
What are the key properties of methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate?
methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate has a molecular weight of 376.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-(3-pyridin-2-ylsulfanylpropanoylamino)benzoate is sourced from PubChem (CID 24991468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).