[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

C21H17FN2O4S — CID 7888732

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)NCc1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4S/c22-16-8-6-14(7-9-16)12-23-19(25)13-28-21(27)15-3-1-4-17(11-15)24-20(26)18-5-2-10-29-18/h1-11H,12-13H2,(H,23,25)(H,24,26)
InChIKeyXCMLDNFOCSULBK-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.61
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (PubChem CID 7888732) has the molecular formula C21H17FN2O4S and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
PubChem CID7888732
Molecular FormulaC21H17FN2O4S
Molecular Weight412.44 g/mol
Exact Mass412.09
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
SMILESO=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)NCc1ccc(F)cc1
InChIInChI=1S/C21H17FN2O4S/c22-16-8-6-14(7-9-16)12-23-19(25)13-28-21(27)15-3-1-4-17(11-15)24-20(26)18-5-2-10-29-18/h1-11H,12-13H2,(H,23,25)(H,24,26)
InChIKeyXCMLDNFOCSULBK-UHFFFAOYSA-N
XLogP3.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491904
[2-(2-fluorophenyl)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491975
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7491917
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888749
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888809
[2-[[(2S)-1-methoxypropan-2-yl]amino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 27044974
(2-fluorophenyl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7888664
2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492077
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582048
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512730
N-[3-[[2-(4-fluorophenoxy)acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31520800

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate (CID 7888732) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is O=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
The InChIKey is XCMLDNFOCSULBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4S/c22-16-8-6-14(7-9-16)12-23-19(25)13-28-21(27)15-3-1-4-17(11-15)24-20(26)18-5-2-10-29-18/h1-11H,12-13H2,(H,23,25)(H,24,26).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate has a molecular weight of 412.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7888732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).