[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

C22H20N2O4S — CID 7491917

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cccc(NC(=O)c3cccs3)c2)c1C
InChIInChI=1S/C22H20N2O4S/c1-14-6-3-9-18(15(14)2)24-20(25)13-28-22(27)16-7-4-8-17(12-16)23-21(26)19-10-5-11-29-19/h3-12H,13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyBDRARQQWQFHDGB-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.41
Rot. Bonds6

About [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7491917) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
PubChem CID7491917
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2cccc(NC(=O)c3cccs3)c2)c1C
InChIInChI=1S/C22H20N2O4S/c1-14-6-3-9-18(15(14)2)24-20(25)13-28-22(27)16-7-4-8-17(12-16)23-21(26)19-10-5-11-29-19/h3-12H,13H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyBDRARQQWQFHDGB-UHFFFAOYSA-N
XLogP4.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520728
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888749
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817579
[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888809
N-[3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 55380619
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888732
ethyl 2-[[2-[4-(thiophene-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 43029129
[2-(2-fluorophenyl)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491975
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (CID 7491917) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is Cc1cccc(NC(=O)COC(=O)c2cccc(NC(=O)c3cccs3)c2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is BDRARQQWQFHDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-14-6-3-9-18(15(14)2)24-20(25)13-28-22(27)16-7-4-8-17(12-16)23-21(26)19-10-5-11-29-19/h3-12H,13H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 408.48 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7491917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).