[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate

C22H21NO3S — CID 5214641

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2sccc2C)c2ccccc2)c1
InChIInChI=1S/C22H21NO3S/c1-14-11-15(2)13-18(12-14)23-21(24)19(17-7-5-4-6-8-17)26-22(25)20-16(3)9-10-27-20/h4-13,19H,1-3H3,(H,23,24)
InChIKeyNSVZBBJCVBNRJV-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.21
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate (PubChem CID 5214641) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
PubChem CID5214641
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2sccc2C)c2ccccc2)c1
InChIInChI=1S/C22H21NO3S/c1-14-11-15(2)13-18(12-14)23-21(24)19(17-7-5-4-6-8-17)26-22(25)20-16(3)9-10-27-20/h4-13,19H,1-3H3,(H,23,24)
InChIKeyNSVZBBJCVBNRJV-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
[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
Methyl 4-(3-methylphenyl)-2-[(tetrahydro-2-furanylcarbonyl)amino]-3-thiophenecarboxylate
CID 2971567
2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 9460276
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
4-(2-Thiophen-2-yl-acetylamino)-benzoic acid propyl ester
CID 2273311
Dimethyl 5-[(2-thiophen-2-ylacetyl)amino]benzene-1,3-dicarboxylate
CID 748515
4-Propionylamino-benzoic acid 2-oxo-2-thiophen-2-yl-ethyl ester
CID 952031
[2-(3-Acetylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2353604
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2359389
[2-(N-methylanilino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668983
2-(Thiophen-2-ylsulfonylamino)benzoic acid [2-(3-acetylanilino)-2-oxo-1-phenylethyl] ester
CID 3540946

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate (CID 5214641) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate is Cc1cc(C)cc(NC(=O)C(OC(=O)c2sccc2C)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is NSVZBBJCVBNRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-14-11-15(2)13-18(12-14)23-21(24)19(17-7-5-4-6-8-17)26-22(25)20-16(3)9-10-27-20/h4-13,19H,1-3H3,(H,23,24).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-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-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 5214641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).