[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate

C22H21NO3S — CID 5235750

IUPAC[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(C)s2)c2ccccc2)c1
InChIInChI=1S/C22H21NO3S/c1-14-9-10-15(2)18(13-14)23-21(24)20(17-7-5-4-6-8-17)26-22(25)19-12-11-16(3)27-19/h4-13,20H,1-3H3,(H,23,24)
InChIKeyBRARFOOODXKYRQ-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.21
Rot. Bonds5

About [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate

[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate (PubChem CID 5235750) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate
PubChem CID5235750
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(C)s2)c2ccccc2)c1
InChIInChI=1S/C22H21NO3S/c1-14-9-10-15(2)18(13-14)23-21(24)20(17-7-5-4-6-8-17)26-22(25)19-12-11-16(3)27-19/h4-13,20H,1-3H3,(H,23,24)
InChIKeyBRARFOOODXKYRQ-UHFFFAOYSA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 2099546
Methyl 2-methyl-3-[(2-thienylcarbonyl)amino]benzoate
CID 888367
Ethyl 2-(thiophene-2-carbonylamino)benzoate
CID 677613
Dimethyl 2-[(2-thiophen-2-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 821004
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2079073
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
[2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668983
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2,5-dimethylphenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931822
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(3-acetylanilino)-2-oxo-1-phenylethyl] ester
CID 3540946
[2-(3-Acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
CID 4220137
[2-(3,5-Dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 5214641
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352144

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate (CID 5235750) is [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C)c(NC(=O)C(OC(=O)c2ccc(C)s2)c2ccccc2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is BRARFOOODXKYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-14-9-10-15(2)18(13-14)23-21(24)20(17-7-5-4-6-8-17)26-22(25)19-12-11-16(3)27-19/h4-13,20H,1-3H3,(H,23,24).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate?
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 5235750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).