ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate

C16H18N4O6S — CID 19267042

IUPACethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)nn1C
InChIInChI=1S/C16H18N4O6S/c1-5-26-15(23)9-6-8(19-20(9)3)13(22)18-14-10(16(24)25-4)7(2)11(27-14)12(17)21/h6H,5H2,1-4H3,(H2,17,21)(H,18,22)
InChIKeyWJHIMJSTIFYSBA-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.10
Rot. Bonds6

About ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 19267042) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID19267042
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Nameethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)nn1C
InChIInChI=1S/C16H18N4O6S/c1-5-26-15(23)9-6-8(19-20(9)3)13(22)18-14-10(16(24)25-4)7(2)11(27-14)12(17)21/h6H,5H2,1-4H3,(H2,17,21)(H,18,22)
InChIKeyWJHIMJSTIFYSBA-UHFFFAOYSA-N
XLogP1.10
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

propyl 5-carbamoyl-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19279603
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
ethyl 3-(butan-2-ylcarbamoyl)-1-methylpyrazole-5-carboxylate
CID 19267074
ethyl 5-carbamoyl-4-methyl-2-[[5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylate
CID 19455790
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
methyl 5-carbamoyl-2-[(4-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1225568
2-O-ethyl 4-O-methyl 5-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19276159
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19261921
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476073
ethyl 5-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylate
CID 4184672
methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19265153

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate (CID 19267042) is ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC)nn1C.
What is the InChIKey of ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is WJHIMJSTIFYSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-5-26-15(23)9-6-8(19-20(9)3)13(22)18-14-10(16(24)25-4)7(2)11(27-14)12(17)21/h6H,5H2,1-4H3,(H2,17,21)(H,18,22).
What are the key properties of ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-carbamoyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19267042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).