methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate

C18H22N4O5S3 — CID 19649506

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H22N4O5S3/c1-10-13(17(24)27-4)15(29-14(10)16(23)22(2)3)21-18(28)20-9-11-5-7-12(8-6-11)30(19,25)26/h5-8H,9H2,1-4H3,(H2,19,25,26)(H2,20,21,28)
InChIKeyGRKYWXIFPSLXPW-UHFFFAOYSA-N
MW470.60 g/mol
LogP1.68
Rot. Bonds6

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate (PubChem CID 19649506) has the molecular formula C18H22N4O5S3 and a molecular weight of 470.60 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
PubChem CID19649506
Molecular FormulaC18H22N4O5S3
Molecular Weight470.60 g/mol
Exact Mass470.08
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H22N4O5S3/c1-10-13(17(24)27-4)15(29-14(10)16(23)22(2)3)21-18(28)20-9-11-5-7-12(8-6-11)30(19,25)26/h5-8H,9H2,1-4H3,(H2,19,25,26)(H2,20,21,28)
InChIKeyGRKYWXIFPSLXPW-UHFFFAOYSA-N
XLogP1.68
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(diethylcarbamoyl)-2-[(4-methoxyphenyl)methylcarbamothioylamino]-4-methylthiophene-3-carboxylate
CID 19649534
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680149
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651349
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5140197
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamothioylamino]thiophene-3-carboxylate
CID 17378667
methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 17370811
methyl 2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2211430
methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 17377860

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate (CID 19649506) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
The InChIKey is GRKYWXIFPSLXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S3/c1-10-13(17(24)27-4)15(29-14(10)16(23)22(2)3)21-18(28)20-9-11-5-7-12(8-6-11)30(19,25)26/h5-8H,9H2,1-4H3,(H2,19,25,26)(H2,20,21,28).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate has a molecular weight of 470.60 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19649506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).