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

C16H18N4O6S — CID 19492113

IUPAC2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)CCn2nccc2C(=O)O)sc(C(N)=O)c1C
InChIInChI=1S/C16H18N4O6S/c1-3-26-16(25)11-8(2)12(13(17)22)27-14(11)19-10(21)5-7-20-9(15(23)24)4-6-18-20/h4,6H,3,5,7H2,1-2H3,(H2,17,22)(H,19,21)(H,23,24)
InChIKeyJBQBTHOZFXDODI-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.26
Rot. Bonds8

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

2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19492113) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19492113
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1c(NC(=O)CCn2nccc2C(=O)O)sc(C(N)=O)c1C
InChIInChI=1S/C16H18N4O6S/c1-3-26-16(25)11-8(2)12(13(17)22)27-14(11)19-10(21)5-7-20-9(15(23)24)4-6-18-20/h4,6H,3,5,7H2,1-2H3,(H2,17,22)(H,19,21)(H,23,24)
InChIKeyJBQBTHOZFXDODI-UHFFFAOYSA-N
XLogP1.26
TPSA153.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485423
propan-2-yl 5-carbamoyl-4-methyl-2-[3-(5-methylpyrazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 19569839
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19559910
3-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490036
1-[3-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482948
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277
2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482359
ethyl 5-carbamoyl-2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19557750
ethyl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563852
diethyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995667
2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19487978

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19492113) is 2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid is CCOC(=O)c1c(NC(=O)CCn2nccc2C(=O)O)sc(C(N)=O)c1C.
What is the InChIKey of 2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is JBQBTHOZFXDODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-3-26-16(25)11-8(2)12(13(17)22)27-14(11)19-10(21)5-7-20-9(15(23)24)4-6-18-20/h4,6H,3,5,7H2,1-2H3,(H2,17,22)(H,19,21)(H,23,24).
What are the key properties of 2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid?
2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 394.41 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19492113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).