[1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate

C19H17NO4S — CID 652533

IUPAC[1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate
SMILESCc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C19H17NO4S/c1-13-6-8-14(9-7-13)17(24-19(22)16-5-2-10-23-16)18(21)20-12-15-4-3-11-25-15/h2-11,17H,12H2,1H3,(H,20,21)
InChIKeyARKXTRMNUJHCDC-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.86
Rot. Bonds6

About [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate

[1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate (PubChem CID 652533) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate
PubChem CID652533
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name[1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate
SMILESCc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C19H17NO4S/c1-13-6-8-14(9-7-13)17(24-19(22)16-5-2-10-23-16)18(21)20-12-15-4-3-11-25-15/h2-11,17H,12H2,1H3,(H,20,21)
InChIKeyARKXTRMNUJHCDC-UHFFFAOYSA-N
XLogP3.86
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate?
The IUPAC name of [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate (CID 652533) is [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate.
What is the SMILES notation for [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate?
The canonical SMILES for [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate is Cc1ccc(C(OC(=O)c2ccco2)C(=O)NCc2cccs2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate?
The InChIKey is ARKXTRMNUJHCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-13-6-8-14(9-7-13)17(24-19(22)16-5-2-10-23-16)18(21)20-12-15-4-3-11-25-15/h2-11,17H,12H2,1H3,(H,20,21).
What are the key properties of [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate?
[1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-2-oxo-2-(thiophen-2-ylmethylamino)ethyl] furan-2-carboxylate is sourced from PubChem (CID 652533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).