ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate

C20H22N4O2S2 — CID 2816733

IUPACethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cc(C)nn2-c2ccccc2)sc(C)c1C
InChIInChI=1S/C20H22N4O2S2/c1-5-26-19(25)17-13(3)14(4)28-18(17)22-20(27)21-16-11-12(2)23-24(16)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3,(H2,21,22,27)
InChIKeyKNRAXQXIZPJXTQ-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.84
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2816733) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID2816733
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Nameethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cc(C)nn2-c2ccccc2)sc(C)c1C
InChIInChI=1S/C20H22N4O2S2/c1-5-26-19(25)17-13(3)14(4)28-18(17)22-20(27)21-16-11-12(2)23-24(16)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3,(H2,21,22,27)
InChIKeyKNRAXQXIZPJXTQ-UHFFFAOYSA-N
XLogP4.84
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 118712333
Ethyl 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 2094413
(E)-diethyl 5-(2-(5-imino-3-methyl-1-phenyl-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-3-methylthiophene-2,4-dicarboxylate
CID 4643113
diethyl 3-methyl-5-(2-((4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamido)thiophene-2,4-dicarboxylate
CID 135545049
Ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 139235953
methyl 4-ethyl-5-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211171
Ethyl 1-(4-fluorophenyl)-3-methyl-5-(phenylcarbamothioylamino)pyrazole-4-carboxylate
CID 155811739
5-{3-[5-tert-butyl-2-(4-fluoro-phenyl)-2H-pyrazol-3-yl]-ureido}-3-chloro-4-methyl-thiophene-2-carboxylic acid methyl ester
CID 11225068
Ethyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]thiophene-2-carboxylate
CID 11384881
Methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-4-cyano-3-methylthiophene-2-carboxylate
CID 11751430
Methyl 5-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoylamino]-3-ethyl-4-methylthiophene-2-carboxylate
CID 142949998
Ethyl 2-(5-amino-3-methyl-1-phenyl-1h-pyrazol-4-yl)-4-methylthiazole-5-carboxylate
CID 129855586

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate (CID 2816733) is ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2cc(C)nn2-c2ccccc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is KNRAXQXIZPJXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-5-26-19(25)17-13(3)14(4)28-18(17)22-20(27)21-16-11-12(2)23-24(16)15-9-7-6-8-10-15/h6-11H,5H2,1-4H3,(H2,21,22,27).
What are the key properties of ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 414.56 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(5-methyl-2-phenylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2816733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).