methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate

C15H14N2O3S — CID 892607

IUPACmethyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccccn2)cc1
InChIInChI=1S/C15H14N2O3S/c1-20-15(19)11-5-7-12(8-6-11)17-13(18)10-21-14-4-2-3-9-16-14/h2-9H,10H2,1H3,(H,17,18)
InChIKeyPMODPQZLZHRTHP-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.60
Rot. Bonds5

About methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate

methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate (PubChem CID 892607) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate
PubChem CID892607
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Namemethyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2ccccn2)cc1
InChIInChI=1S/C15H14N2O3S/c1-20-15(19)11-5-7-12(8-6-11)17-13(18)10-21-14-4-2-3-9-16-14/h2-9H,10H2,1H3,(H,17,18)
InChIKeyPMODPQZLZHRTHP-UHFFFAOYSA-N
XLogP2.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate (CID 892607) is methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2ccccn2)cc1.
What is the InChIKey of methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
The InChIKey is PMODPQZLZHRTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-20-15(19)11-5-7-12(8-6-11)17-13(18)10-21-14-4-2-3-9-16-14/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate?
methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate has a molecular weight of 302.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-pyridin-2-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 892607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).