[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate

C22H19FN2O5S — CID 26920083

IUPAC[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESC[C@H](OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C22H19FN2O5S/c1-13(20(27)25-21-17(19(24)26)10-11-31-21)30-22(28)16-4-2-3-5-18(16)29-12-14-6-8-15(23)9-7-14/h2-11,13H,12H2,1H3,(H2,24,26)(H,25,27)/t13-/m0/s1
InChIKeyVQVJCIKDOIVNTR-ZDUSSCGKSA-N
MW442.47 g/mol
LogP3.75
Rot. Bonds8

About [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate

[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 26920083) has the molecular formula C22H19FN2O5S and a molecular weight of 442.47 g/mol. Its IUPAC name is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
PubChem CID26920083
Molecular FormulaC22H19FN2O5S
Molecular Weight442.47 g/mol
Exact Mass442.10
IUPAC Name[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESC[C@H](OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)Nc1sccc1C(N)=O
InChIInChI=1S/C22H19FN2O5S/c1-13(20(27)25-21-17(19(24)26)10-11-31-21)30-22(28)16-4-2-3-5-18(16)29-12-14-6-8-15(23)9-7-14/h2-11,13H,12H2,1H3,(H2,24,26)(H,25,27)/t13-/m0/s1
InChIKeyVQVJCIKDOIVNTR-ZDUSSCGKSA-N
XLogP3.75
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]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

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 42973466
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 40820884
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 43014617
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 41090633
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392567
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] benzoate
CID 25387908
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 41325155
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 40820890
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 43014307
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 26804363
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 55423548
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977664

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate (CID 26920083) is [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate is C[C@H](OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)Nc1sccc1C(N)=O.
What is the InChIKey of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is VQVJCIKDOIVNTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19FN2O5S/c1-13(20(27)25-21-17(19(24)26)10-11-31-21)30-22(28)16-4-2-3-5-18(16)29-12-14-6-8-15(23)9-7-14/h2-11,13H,12H2,1H3,(H2,24,26)(H,25,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate?
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 442.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 26920083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).