ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate

C17H17NO3S — CID 846473

IUPACethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ccccc1
InChIInChI=1S/C17H17NO3S/c1-2-21-17(20)14-10-6-7-11-15(14)18-16(19)12-22-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyKNXWBZHPJBRBAQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.59
Rot. Bonds6

About ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate

ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate (PubChem CID 846473) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate
PubChem CID846473
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Nameethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1ccccc1
InChIInChI=1S/C17H17NO3S/c1-2-21-17(20)14-10-6-7-11-15(14)18-16(19)12-22-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyKNXWBZHPJBRBAQ-UHFFFAOYSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate?
The IUPAC name of ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate (CID 846473) is ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate?
The canonical SMILES for ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1ccccc1.
What is the InChIKey of ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate?
The InChIKey is KNXWBZHPJBRBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-2-21-17(20)14-10-6-7-11-15(14)18-16(19)12-22-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate?
ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate has a molecular weight of 315.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-phenylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 846473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).