diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate

C18H24N4O5S — CID 31906804

IUPACdiethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)N(C)Cc2cnn(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H24N4O5S/c1-6-26-16(23)13-11(3)14(17(24)27-7-2)28-15(13)20-18(25)21(4)9-12-8-19-22(5)10-12/h8,10H,6-7,9H2,1-5H3,(H,20,25)
InChIKeyQLIKOPKIEKMYOL-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.81
Rot. Bonds7

About diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 31906804) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate
PubChem CID31906804
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Namediethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)N(C)Cc2cnn(C)c2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H24N4O5S/c1-6-26-16(23)13-11(3)14(17(24)27-7-2)28-15(13)20-18(25)21(4)9-12-8-19-22(5)10-12/h8,10H,6-7,9H2,1-5H3,(H,20,25)
InChIKeyQLIKOPKIEKMYOL-UHFFFAOYSA-N
XLogP2.81
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995667
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methylpyrazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19474527
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373
ethyl 3-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1,2-thiazole-4-carboxylate
CID 103380609
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19559592

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate (CID 31906804) is diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)N(C)Cc2cnn(C)c2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is QLIKOPKIEKMYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-6-26-16(23)13-11(3)14(17(24)27-7-2)28-15(13)20-18(25)21(4)9-12-8-19-22(5)10-12/h8,10H,6-7,9H2,1-5H3,(H,20,25).
What are the key properties of diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 408.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 31906804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).