dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate

C14H16N4O4S2 — CID 2211104

IUPACdimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2ccn(C)n2)c(C(=O)OC)c1C
InChIInChI=1S/C14H16N4O4S2/c1-7-9(12(19)21-3)11(24-10(7)13(20)22-4)16-14(23)15-8-5-6-18(2)17-8/h5-6H,1-4H3,(H2,15,16,17,23)
InChIKeyRUXILLJECZFSNI-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.17
Rot. Bonds4

About dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate (PubChem CID 2211104) has the molecular formula C14H16N4O4S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate
PubChem CID2211104
Molecular FormulaC14H16N4O4S2
Molecular Weight368.44 g/mol
Exact Mass368.06
IUPAC Namedimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)Nc2ccn(C)n2)c(C(=O)OC)c1C
InChIInChI=1S/C14H16N4O4S2/c1-7-9(12(19)21-3)11(24-10(7)13(20)22-4)16-14(23)15-8-5-6-18(2)17-8/h5-6H,1-4H3,(H2,15,16,17,23)
InChIKeyRUXILLJECZFSNI-UHFFFAOYSA-N
XLogP2.17
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 5-(5-amino-4-ethoxycarbonylpyrazol-1-yl)-3-methylthiophene-2,4-dicarboxylate
CID 2310181
methyl 5-(diethylcarbamoyl)-2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-4-methylthiophene-3-carboxylate
CID 2206083
Dimethyl 5-[(1-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1084321
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
diethyl 5-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]carbamothioyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 2209242
methyl 4-ethyl-5-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}thiophene-3-carboxylate
CID 2212575
methyl 2-[({[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amino}carbonothioyl)amino]-5-methyl-3-thiophenecarboxylate
CID 2955454
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
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 dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate (CID 2211104) is dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)Nc2ccn(C)n2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate?
The InChIKey is RUXILLJECZFSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S2/c1-7-9(12(19)21-3)11(24-10(7)13(20)22-4)16-14(23)15-8-5-6-18(2)17-8/h5-6H,1-4H3,(H2,15,16,17,23).
What are the key properties of dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate has a molecular weight of 368.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(1-methylpyrazol-3-yl)carbamothioylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2211104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).