[2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate

C21H17NO4S — CID 4220137

IUPAC[2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(OC(=O)c2cccs2)c2ccccc2)c1
InChIInChI=1S/C21H17NO4S/c1-14(23)16-9-5-10-17(13-16)22-20(24)19(15-7-3-2-4-8-15)26-21(25)18-11-6-12-27-18/h2-13,19H,1H3,(H,22,24)
InChIKeyBYFNEYLFISKYEX-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.49
Rot. Bonds6

About [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate

[2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate (PubChem CID 4220137) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
PubChem CID4220137
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name[2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)C(OC(=O)c2cccs2)c2ccccc2)c1
InChIInChI=1S/C21H17NO4S/c1-14(23)16-9-5-10-17(13-16)22-20(24)19(15-7-3-2-4-8-15)26-21(25)18-11-6-12-27-18/h2-13,19H,1H3,(H,22,24)
InChIKeyBYFNEYLFISKYEX-UHFFFAOYSA-N
XLogP4.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
[2-Oxo-2-[4-(propanoylamino)phenyl]ethyl] 2-thiophen-3-ylacetate
CID 7968658
2-(4-Acetamido-2-fluorophenyl)-2-oxoethyl thiophene-2-carboxylate
CID 9460276
Propyl 4-{[3-(2-thienyl)acryloyl]amino}benzoate
CID 2166331
Methyl 2-methyl-3-[(2-thienylcarbonyl)amino]benzoate
CID 888367
ethyl 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 2329433
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
Ethyl 2-(thiophene-2-carbonylamino)benzoate
CID 677613
4-Propionylamino-benzoic acid 2-oxo-2-thiophen-2-yl-ethyl ester
CID 952031

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate (CID 4220137) is [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate is CC(=O)c1cccc(NC(=O)C(OC(=O)c2cccs2)c2ccccc2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
The InChIKey is BYFNEYLFISKYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-14(23)16-9-5-10-17(13-16)22-20(24)19(15-7-3-2-4-8-15)26-21(25)18-11-6-12-27-18/h2-13,19H,1H3,(H,22,24).
What are the key properties of [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate?
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxo-1-phenylethyl] thiophene-2-carboxylate is sourced from PubChem (CID 4220137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).