methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate

C14H13N3O3S — CID 936506

IUPACmethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ncccn1
InChIInChI=1S/C14H13N3O3S/c1-20-13(19)10-5-2-3-6-11(10)17-12(18)9-21-14-15-7-4-8-16-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyRMYLRFYIFKXBED-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate

methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate (PubChem CID 936506) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
PubChem CID936506
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Namemethyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1ncccn1
InChIInChI=1S/C14H13N3O3S/c1-20-13(19)10-5-2-3-6-11(10)17-12(18)9-21-14-15-7-4-8-16-14/h2-8H,9H2,1H3,(H,17,18)
InChIKeyRMYLRFYIFKXBED-UHFFFAOYSA-N
XLogP1.99
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate (CID 936506) is methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1ncccn1.
What is the InChIKey of methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
The InChIKey is RMYLRFYIFKXBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-13(19)10-5-2-3-6-11(10)17-12(18)9-21-14-15-7-4-8-16-14/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate has a molecular weight of 303.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 936506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).