ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate

C15H15N3O3S — CID 967329

IUPACethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C15H15N3O3S/c1-2-21-14(20)11-4-6-12(7-5-11)18-13(19)10-22-15-16-8-3-9-17-15/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyMDIVJFBMJJEVDQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.38
Rot. Bonds6

About ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate

ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate (PubChem CID 967329) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
PubChem CID967329
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Nameethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1
InChIInChI=1S/C15H15N3O3S/c1-2-21-14(20)11-4-6-12(7-5-11)18-13(19)10-22-15-16-8-3-9-17-15/h3-9H,2,10H2,1H3,(H,18,19)
InChIKeyMDIVJFBMJJEVDQ-UHFFFAOYSA-N
XLogP2.38
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate (CID 967329) is ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1.
What is the InChIKey of ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
The InChIKey is MDIVJFBMJJEVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-2-21-14(20)11-4-6-12(7-5-11)18-13(19)10-22-15-16-8-3-9-17-15/h3-9H,2,10H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate has a molecular weight of 317.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 967329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).