[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

C17H19NO4S — CID 2374507

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C17H19NO4S/c1-12-3-8-15(23-12)17(20)22-11-16(19)18-10-9-13-4-6-14(21-2)7-5-13/h3-8H,9-11H2,1-2H3,(H,18,19)
InChIKeyIWUNAAMINRIPPB-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.58
Rot. Bonds7

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2374507) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2374507
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C17H19NO4S/c1-12-3-8-15(23-12)17(20)22-11-16(19)18-10-9-13-4-6-14(21-2)7-5-13/h3-8H,9-11H2,1-2H3,(H,18,19)
InChIKeyIWUNAAMINRIPPB-UHFFFAOYSA-N
XLogP2.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2374507) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2ccc(C)s2)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is IWUNAAMINRIPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-3-8-15(23-12)17(20)22-11-16(19)18-10-9-13-4-6-14(21-2)7-5-13/h3-8H,9-11H2,1-2H3,(H,18,19).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2374507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).