methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate

C21H21N3O4S3 — CID 19680143

IUPACmethyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCNS(=O)(=O)c1ccc(NC(=S)Nc2sc(Cc3ccccc3)cc2C(=O)OC)cc1
InChIInChI=1S/C21H21N3O4S3/c1-22-31(26,27)17-10-8-15(9-11-17)23-21(29)24-19-18(20(25)28-2)13-16(30-19)12-14-6-4-3-5-7-14/h3-11,13,22H,12H2,1-2H3,(H2,23,24,29)
InChIKeyVDEPVKBCOBNSEE-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.84
Rot. Bonds7

About methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate

methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19680143) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID19680143
Molecular FormulaC21H21N3O4S3
Molecular Weight475.62 g/mol
Exact Mass475.07
IUPAC Namemethyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
SMILESCNS(=O)(=O)c1ccc(NC(=S)Nc2sc(Cc3ccccc3)cc2C(=O)OC)cc1
InChIInChI=1S/C21H21N3O4S3/c1-22-31(26,27)17-10-8-15(9-11-17)23-21(29)24-19-18(20(25)28-2)13-16(30-19)12-14-6-4-3-5-7-14/h3-11,13,22H,12H2,1-2H3,(H2,23,24,29)
InChIKeyVDEPVKBCOBNSEE-UHFFFAOYSA-N
XLogP3.84
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-benzyl-2-[[4-[(2-methylphenyl)sulfamoyl]phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19678796
methyl 5-benzyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 19649801
methyl 5-benzyl-2-[(3-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686003
methyl 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
methyl 5-benzyl-2-(dibenzylcarbamothioylamino)thiophene-3-carboxylate
CID 19653564
methyl 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19687959
methyl 5-benzyl-2-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19676080
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
methyl 5-benzyl-2-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 19680194
methyl 5-benzyl-2-(heptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19650990
methyl 5-benzyl-2-[(1-methylpyrazol-4-yl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 17301036

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate (CID 19680143) is methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate is CNS(=O)(=O)c1ccc(NC(=S)Nc2sc(Cc3ccccc3)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is VDEPVKBCOBNSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-22-31(26,27)17-10-8-15(9-11-17)23-21(29)24-19-18(20(25)28-2)13-16(30-19)12-14-6-4-3-5-7-14/h3-11,13,22H,12H2,1-2H3,(H2,23,24,29).
What are the key properties of methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate?
methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 475.62 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19680143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).