dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate

C16H15NO5S — CID 748515

IUPACdimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cc2cccs2)cc(C(=O)OC)c1
InChIInChI=1S/C16H15NO5S/c1-21-15(19)10-6-11(16(20)22-2)8-12(7-10)17-14(18)9-13-4-3-5-23-13/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyLLFKSRAHIRSPNB-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.50
Rot. Bonds5

About dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate (PubChem CID 748515) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate
PubChem CID748515
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Namedimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)Cc2cccs2)cc(C(=O)OC)c1
InChIInChI=1S/C16H15NO5S/c1-21-15(19)10-6-11(16(20)22-2)8-12(7-10)17-14(18)9-13-4-3-5-23-13/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyLLFKSRAHIRSPNB-UHFFFAOYSA-N
XLogP2.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate (CID 748515) is dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)Cc2cccs2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is LLFKSRAHIRSPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-21-15(19)10-6-11(16(20)22-2)8-12(7-10)17-14(18)9-13-4-3-5-23-13/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 333.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 748515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).