methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate

C15H15NO3S — CID 888257

IUPACmethyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2cccs2)c1C
InChIInChI=1S/C15H15NO3S/c1-10-12(15(18)19-2)6-3-7-13(10)16-14(17)9-11-5-4-8-20-11/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyPCJLHWDHBXFUHA-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.02
Rot. Bonds4

About methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate

methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate (PubChem CID 888257) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate
PubChem CID888257
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Namemethyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cc2cccs2)c1C
InChIInChI=1S/C15H15NO3S/c1-10-12(15(18)19-2)6-3-7-13(10)16-14(17)9-11-5-4-8-20-11/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyPCJLHWDHBXFUHA-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate?
The IUPAC name of methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate (CID 888257) is methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate is COC(=O)c1cccc(NC(=O)Cc2cccs2)c1C.
What is the InChIKey of methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate?
The InChIKey is PCJLHWDHBXFUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10-12(15(18)19-2)6-3-7-13(10)16-14(17)9-11-5-4-8-20-11/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate?
methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate has a molecular weight of 289.36 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(2-thiophen-2-ylacetyl)amino]benzoate is sourced from PubChem (CID 888257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).