methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate

C20H25NO5S2 — CID 55488542

IUPACmethyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO5S2/c1-13(2)11-15-12-27-19(18(15)20(23)26-4)21-17(22)9-10-28(24,25)16-7-5-14(3)6-8-16/h5-8,12-13H,9-11H2,1-4H3,(H,21,22)
InChIKeyWLMXWPBYVRUSKT-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.84
Rot. Bonds8

About methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate

methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate (PubChem CID 55488542) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate
PubChem CID55488542
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Namemethyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H25NO5S2/c1-13(2)11-15-12-27-19(18(15)20(23)26-4)21-17(22)9-10-28(24,25)16-7-5-14(3)6-8-16/h5-8,12-13H,9-11H2,1-4H3,(H,21,22)
InChIKeyWLMXWPBYVRUSKT-UHFFFAOYSA-N
XLogP3.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate (CID 55488542) is methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate is COC(=O)c1c(CC(C)C)csc1NC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
The InChIKey is WLMXWPBYVRUSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-13(2)11-15-12-27-19(18(15)20(23)26-4)21-17(22)9-10-28(24,25)16-7-5-14(3)6-8-16/h5-8,12-13H,9-11H2,1-4H3,(H,21,22).
What are the key properties of methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate?
methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate has a molecular weight of 423.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-methylphenyl)sulfonylpropanoylamino]-4-(2-methylpropyl)thiophene-3-carboxylate is sourced from PubChem (CID 55488542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).