[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate

C23H23NO4S — CID 3227610

IUPAC[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCCOc1ccc(C(OC(=O)c2cccs2)C(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO4S/c1-3-27-19-12-10-18(11-13-19)21(28-23(26)20-5-4-14-29-20)22(25)24-15-17-8-6-16(2)7-9-17/h4-14,21H,3,15H2,1-2H3,(H,24,25)
InChIKeyVCVIIVJRWJSVHL-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.67
Rot. Bonds8

About [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate

[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 3227610) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
PubChem CID3227610
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Name[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
SMILESCCOc1ccc(C(OC(=O)c2cccs2)C(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C23H23NO4S/c1-3-27-19-12-10-18(11-13-19)21(28-23(26)20-5-4-14-29-20)22(25)24-15-17-8-6-16(2)7-9-17/h4-14,21H,3,15H2,1-2H3,(H,24,25)
InChIKeyVCVIIVJRWJSVHL-UHFFFAOYSA-N
XLogP4.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-[(4-methylphenyl)methylamino]-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 51686573
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1431759
[2-[(4-methoxyphenyl)methylamino]-2-oxo-1-quinolin-6-ylethyl] thiophene-2-carboxylate
CID 43814239
[(1R)-2-(furan-2-ylmethylamino)-1-(4-methoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 51684466
[(1S)-2-(benzylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 1470241
[(1R)-1-(4-methoxyphenyl)-2-oxo-2-(2-phenylethylamino)ethyl] thiophene-2-carboxylate
CID 7404259
[(1S)-1-(2-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 1470267
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470123
[(1R)-1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] furan-2-carboxylate
CID 1432029
[1-(4-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl] thiophene-2-carboxylate
CID 3219064
[2-(2-methoxyethylamino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 654711

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate (CID 3227610) is [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate is CCOc1ccc(C(OC(=O)c2cccs2)C(=O)NCc2ccc(C)cc2)cc1.
What is the InChIKey of [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is VCVIIVJRWJSVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-3-27-19-12-10-18(11-13-19)21(28-23(26)20-5-4-14-29-20)22(25)24-15-17-8-6-16(2)7-9-17/h4-14,21H,3,15H2,1-2H3,(H,24,25).
What are the key properties of [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate?
[1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 409.51 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyphenyl)-2-[(4-methylphenyl)methylamino]-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 3227610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).