methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate

C17H17NO3S — CID 685912

IUPACmethyl 3-[(2-benzylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1
InChIInChI=1S/C17H17NO3S/c1-21-17(20)14-8-5-9-15(10-14)18-16(19)12-22-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeySCKJKOXVBFZDGA-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.35
Rot. Bonds6

About methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate

methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate (PubChem CID 685912) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-benzylsulfanylacetyl)amino]benzoate
PubChem CID685912
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Namemethyl 3-[(2-benzylsulfanylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1
InChIInChI=1S/C17H17NO3S/c1-21-17(20)14-8-5-9-15(10-14)18-16(19)12-22-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeySCKJKOXVBFZDGA-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate?
The IUPAC name of methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate (CID 685912) is methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate is COC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1.
What is the InChIKey of methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate?
The InChIKey is SCKJKOXVBFZDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-21-17(20)14-8-5-9-15(10-14)18-16(19)12-22-11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate?
methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate has a molecular weight of 315.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-benzylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 685912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).