dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate

C17H16N2O5S — CID 1259977

IUPACdimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccccn2)c1
InChIInChI=1S/C17H16N2O5S/c1-23-16(21)11-6-7-12(17(22)24-2)13(9-11)19-14(20)10-25-15-5-3-4-8-18-15/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyOYWBSWZEFCIILJ-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.39
Rot. Bonds6

About dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate (PubChem CID 1259977) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate
PubChem CID1259977
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namedimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccccn2)c1
InChIInChI=1S/C17H16N2O5S/c1-23-16(21)11-6-7-12(17(22)24-2)13(9-11)19-14(20)10-25-15-5-3-4-8-18-15/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyOYWBSWZEFCIILJ-UHFFFAOYSA-N
XLogP2.39
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate (CID 1259977) is dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2ccccn2)c1.
What is the InChIKey of dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is OYWBSWZEFCIILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-23-16(21)11-6-7-12(17(22)24-2)13(9-11)19-14(20)10-25-15-5-3-4-8-18-15/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1259977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).