2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C16H17N3O7S — CID 19485423

IUPAC2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1sc(NC(=O)Cn2nccc2C(=O)O)c(C(=O)OC)c1C
InChIInChI=1S/C16H17N3O7S/c1-4-26-16(24)12-8(2)11(15(23)25-3)13(27-12)18-10(20)7-19-9(14(21)22)5-6-17-19/h5-6H,4,7H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyNBALJWVSULIECD-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.55
Rot. Bonds7

About 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485423) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485423
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Name2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1sc(NC(=O)Cn2nccc2C(=O)O)c(C(=O)OC)c1C
InChIInChI=1S/C16H17N3O7S/c1-4-26-16(24)12-8(2)11(15(23)25-3)13(27-12)18-10(20)7-19-9(14(21)22)5-6-17-19/h5-6H,4,7H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyNBALJWVSULIECD-UHFFFAOYSA-N
XLogP1.55
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

2-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485425
2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482359
2-O-ethyl 4-O-methyl 5-[[2-(4-bromo-5-methylpyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19517733
2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492113
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277
2-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19482401
diethyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995667
diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4006699
2-O-ethyl 4-O-methyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19559592
3-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490036
diethyl 5-[[2-(4-methoxycarbonylbenzoyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16506471

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485423) is 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid is CCOC(=O)c1sc(NC(=O)Cn2nccc2C(=O)O)c(C(=O)OC)c1C.
What is the InChIKey of 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is NBALJWVSULIECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S/c1-4-26-16(24)12-8(2)11(15(23)25-3)13(27-12)18-10(20)7-19-9(14(21)22)5-6-17-19/h5-6H,4,7H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 395.39 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).