methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate

C22H25N5O4S2 — CID 19687090

IUPACmethyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H25N5O4S2/c1-12-15(21(30)31-6)18(33-17(12)20(29)25(3)4)24-22(32)23-16-13(2)26(5)27(19(16)28)14-10-8-7-9-11-14/h7-11H,1-6H3,(H2,23,24,32)
InChIKeyKWZJOJHVIVAEMA-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.15
Rot. Bonds5

About methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19687090) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate
PubChem CID19687090
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Namemethyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C22H25N5O4S2/c1-12-15(21(30)31-6)18(33-17(12)20(29)25(3)4)24-22(32)23-16-13(2)26(5)27(19(16)28)14-10-8-7-9-11-14/h7-11H,1-6H3,(H2,23,24,32)
InChIKeyKWZJOJHVIVAEMA-UHFFFAOYSA-N
XLogP3.15
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-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

Related Compounds

methyl 2-benzamido-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 4054281
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[[2-(1-methylpyrrol-2-yl)acetyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 17370811
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]butanoate
CID 9053017
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[4-(methylsulfamoyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680149
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
methyl 2-(benzhydrylcarbamothioylamino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651992
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
CID 19654582
methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 17377860
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(pentylcarbamothioylamino)thiophene-3-carboxylate
CID 19650752
1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23912233

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate (CID 19687090) is methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is KWZJOJHVIVAEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-12-15(21(30)31-6)18(33-17(12)20(29)25(3)4)24-22(32)23-16-13(2)26(5)27(19(16)28)14-10-8-7-9-11-14/h7-11H,1-6H3,(H2,23,24,32).
What are the key properties of methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 487.61 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19687090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).