ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate

C16H17NO5S2 — CID 3241004

IUPACethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C16H17NO5S2/c1-2-22-16(19)12-5-3-6-13(11-12)17-14(18)8-10-24(20,21)15-7-4-9-23-15/h3-7,9,11H,2,8,10H2,1H3,(H,17,18)
InChIKeyJAQTWGGTERVWAA-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.73
Rot. Bonds7

About ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate

ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate (PubChem CID 3241004) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate
PubChem CID3241004
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Nameethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C16H17NO5S2/c1-2-22-16(19)12-5-3-6-13(11-12)17-14(18)8-10-24(20,21)15-7-4-9-23-15/h3-7,9,11H,2,8,10H2,1H3,(H,17,18)
InChIKeyJAQTWGGTERVWAA-UHFFFAOYSA-N
XLogP2.73
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate?
The IUPAC name of ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate (CID 3241004) is ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate.
What is the SMILES notation for ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate?
The canonical SMILES for ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate is CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cccs2)c1.
What is the InChIKey of ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate?
The InChIKey is JAQTWGGTERVWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-2-22-16(19)12-5-3-6-13(11-12)17-14(18)8-10-24(20,21)15-7-4-9-23-15/h3-7,9,11H,2,8,10H2,1H3,(H,17,18).
What are the key properties of ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate?
ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate has a molecular weight of 367.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-thiophen-2-ylsulfonylpropanoylamino)benzoate is sourced from PubChem (CID 3241004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).