2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid

C17H19N3O7S — CID 19502936

IUPAC2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)c1sc(NC(=O)c2cnn(C(C)C(=O)O)c2)c(C(=O)OC)c1C
InChIInChI=1S/C17H19N3O7S/c1-5-27-17(25)12-8(2)11(16(24)26-4)14(28-12)19-13(21)10-6-18-20(7-10)9(3)15(22)23/h6-7,9H,5H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyQTOZNVONKZREMV-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.11
Rot. Bonds7

About 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid

2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19502936) has the molecular formula C17H19N3O7S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19502936
Molecular FormulaC17H19N3O7S
Molecular Weight409.42 g/mol
Exact Mass409.09
IUPAC Name2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)c1sc(NC(=O)c2cnn(C(C)C(=O)O)c2)c(C(=O)OC)c1C
InChIInChI=1S/C17H19N3O7S/c1-5-27-17(25)12-8(2)11(16(24)26-4)14(28-12)19-13(21)10-6-18-20(7-10)9(3)15(22)23/h6-7,9H,5H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyQTOZNVONKZREMV-UHFFFAOYSA-N
XLogP2.11
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 3-methyl-5-[2-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19534359
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methylpyrazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19474527
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504103
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485897
2-O-ethyl 4-O-methyl 5-[(4-iodo-1-methylpyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476073
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485908
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19502936) is 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is CCOC(=O)c1sc(NC(=O)c2cnn(C(C)C(=O)O)c2)c(C(=O)OC)c1C.
What is the InChIKey of 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is QTOZNVONKZREMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S/c1-5-27-17(25)12-8(2)11(16(24)26-4)14(28-12)19-13(21)10-6-18-20(7-10)9(3)15(22)23/h6-7,9H,5H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 409.42 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19502936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).