methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate

C15H19N5O3S2 — CID 2207768

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccn(C)n2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C15H19N5O3S2/c1-8-10(14(22)23-5)12(25-11(8)13(21)19(2)3)17-15(24)16-9-6-7-20(4)18-9/h6-7H,1-5H3,(H2,16,17,18,24)
InChIKeyASWRHXRSJQTFDE-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.09
Rot. Bonds4

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2207768) has the molecular formula C15H19N5O3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID2207768
Molecular FormulaC15H19N5O3S2
Molecular Weight381.48 g/mol
Exact Mass381.09
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccn(C)n2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C15H19N5O3S2/c1-8-10(14(22)23-5)12(25-11(8)13(21)19(2)3)17-15(24)16-9-6-7-20(4)18-9/h6-7H,1-5H3,(H2,16,17,18,24)
InChIKeyASWRHXRSJQTFDE-UHFFFAOYSA-N
XLogP2.09
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
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)-4-methyl-2-{[1,2,4]triazolo[1,5-A]pyrimidine-2-amido}thiophene-3-carboxylate
CID 15991397
methyl 5-(diethylcarbamoyl)-2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-4-methylthiophene-3-carboxylate
CID 2206083
diethyl 3-methyl-5-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}-2,4-thiophenedicarboxylate
CID 2206274
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-5-phenylthiophene-3-carboxylate
CID 1295382
methyl 2-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2207123
dimethyl 3-methyl-5-{[(1-methyl-1H-pyrazol-3-yl)carbamothioyl]amino}thiophene-2,4-dicarboxylate
CID 2211104
methyl 2-({[2-(4-bromo-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2211448
methyl 4-ethyl-5-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}thiophene-3-carboxylate
CID 2212575
methyl 5-(diethylcarbamoyl)-2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}carbonothioyl)amino]-4-methylthiophene-3-carboxylate
CID 2957722
5-Dimethylcarbamoyl-4-methyl-2-[([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-amino]-thiophene-3-carboxylic acid methyl ester
CID 651815
methyl 4-ethyl-5-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211171
methyl 5-(dimethylcarbamoyl)-4-methyl-2-({[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]carbamothioyl}amino)thiophene-3-carboxylate
CID 2211576

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate (CID 2207768) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccn(C)n2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is ASWRHXRSJQTFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S2/c1-8-10(14(22)23-5)12(25-11(8)13(21)19(2)3)17-15(24)16-9-6-7-20(4)18-9/h6-7H,1-5H3,(H2,16,17,18,24).
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2207768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).