[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate

C21H17ClN2O4S — CID 27965444

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
SMILESC[C@H](OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H17ClN2O4S/c1-13(19(25)24-17-6-3-2-5-16(17)22)28-21(27)14-8-10-15(11-9-14)23-20(26)18-7-4-12-29-18/h2-13H,1H3,(H,23,26)(H,24,25)/t13-/m0/s1
InChIKeyDCLMCRLOFOHOPD-ZDUSSCGKSA-N
MW428.90 g/mol
LogP4.84
Rot. Bonds6

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 27965444) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID27965444
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
SMILESC[C@H](OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C21H17ClN2O4S/c1-13(19(25)24-17-6-3-2-5-16(17)22)28-21(27)14-8-10-15(11-9-14)23-20(26)18-7-4-12-29-18/h2-13H,1H3,(H,23,26)(H,24,25)/t13-/m0/s1
InChIKeyDCLMCRLOFOHOPD-ZDUSSCGKSA-N
XLogP4.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(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

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374936
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343027
propan-2-yl 4-(thiophene-2-carbonylamino)benzoate
CID 718334
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029169
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815289
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-(thiophene-2-carbonylamino)benzoate
CID 18194139
N-(2-chlorophenyl)thiophene-2-carboxamide
CID 652985
N-[1-(2-chloroanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756505
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 55374909
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate
CID 43015410
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 4266823
N-[4-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55373079

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate (CID 27965444) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate is C[C@H](OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is DCLMCRLOFOHOPD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-13(19(25)24-17-6-3-2-5-16(17)22)28-21(27)14-8-10-15(11-9-14)23-20(26)18-7-4-12-29-18/h2-13H,1H3,(H,23,26)(H,24,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 428.90 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 27965444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).