methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

C20H26N2O5S2 — CID 55645594

IUPACmethyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C20H26N2O5S2/c1-13(2)10-15-12-28-19(18(15)20(24)27-4)21-17(23)11-22(29(5,25)26)16-9-7-6-8-14(16)3/h6-9,12-13H,10-11H2,1-5H3,(H,21,23)
InChIKeyAMBLTBWUHXIOBS-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.45
Rot. Bonds8

About methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate

methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 55645594) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID55645594
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC Namemethyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C20H26N2O5S2/c1-13(2)10-15-12-28-19(18(15)20(24)27-4)21-17(23)11-22(29(5,25)26)16-9-7-6-8-14(16)3/h6-9,12-13H,10-11H2,1-5H3,(H,21,23)
InChIKeyAMBLTBWUHXIOBS-UHFFFAOYSA-N
XLogP3.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(furan-2-yl)-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiophene-3-carboxylate
CID 55360207
2-(2-methyl-N-methylsulfonylanilino)-N-(2-propan-2-ylphenyl)acetamide
CID 1317403
N-(3,5-dimethoxyphenyl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 8572707
2-(2-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 36612731
N-(3,4-dimethoxyphenyl)-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 3139212
N-[2-(N-methylanilino)phenyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 55726000
2-(2-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 8574795
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 8508465
2-(2-methyl-N-methylsulfonylanilino)-N-naphthalen-1-ylacetamide
CID 1372880
N-(2-ethyl-6-methylphenyl)-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 113154123
2-(2-methyl-N-methylsulfonylanilino)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 28567894
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-(2-methyl-N-methylsulfonylanilino)acetamide
CID 46522932

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 55645594) is methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is COC(=O)c1c(CC(C)C)csc1NC(=O)CN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is AMBLTBWUHXIOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-13(2)10-15-12-28-19(18(15)20(24)27-4)21-17(23)11-22(29(5,25)26)16-9-7-6-8-14(16)3/h6-9,12-13H,10-11H2,1-5H3,(H,21,23).
What are the key properties of methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate?
methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 55645594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).