[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

C21H25ClN2O5S — CID 46625233

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)C(NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C21H25ClN2O5S/c1-11(2)18(24-20(26)17-7-6-8-30-17)21(27)29-13(4)19(25)23-15-9-12(3)14(22)10-16(15)28-5/h6-11,13,18H,1-5H3,(H,23,25)(H,24,26)
InChIKeyAJWVSHBPWRFYIU-UHFFFAOYSA-N
MW452.96 g/mol
LogP4.04
Rot. Bonds8

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 46625233) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID46625233
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)C(NC(=O)c1cccs1)C(C)C
InChIInChI=1S/C21H25ClN2O5S/c1-11(2)18(24-20(26)17-7-6-8-30-17)21(27)29-13(4)19(25)23-15-9-12(3)14(22)10-16(15)28-5/h6-11,13,18H,1-5H3,(H,23,25)(H,24,26)
InChIKeyAJWVSHBPWRFYIU-UHFFFAOYSA-N
XLogP4.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate 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

N-(4-chloro-2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 731690
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999279
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999260
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999258
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16565676
N-[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46756520
N-[4-(4-chloro-2-methoxy-5-methylanilino)-4-oxobutyl]thiophene-2-carboxamide
CID 30951780
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 40856169
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
N-[[4-[(4-chloro-2-methoxy-5-methylphenyl)carbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55755853

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 46625233) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)C(NC(=O)c1cccs1)C(C)C.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is AJWVSHBPWRFYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-11(2)18(24-20(26)17-7-6-8-30-17)21(27)29-13(4)19(25)23-15-9-12(3)14(22)10-16(15)28-5/h6-11,13,18H,1-5H3,(H,23,25)(H,24,26).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 452.96 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 46625233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).