2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid

C12H14N4O3S — CID 106105603

IUPAC2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCn1ccc(CCNC(=O)Nc2sccc2C(=O)O)n1
InChIInChI=1S/C12H14N4O3S/c1-16-6-3-8(15-16)2-5-13-12(19)14-10-9(11(17)18)4-7-20-10/h3-4,6-7H,2,5H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyXUIRRDKFOSDXSK-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.54
Rot. Bonds5

About 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid

2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid (PubChem CID 106105603) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
PubChem CID106105603
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid
SMILESCn1ccc(CCNC(=O)Nc2sccc2C(=O)O)n1
InChIInChI=1S/C12H14N4O3S/c1-16-6-3-8(15-16)2-5-13-12(19)14-10-9(11(17)18)4-7-20-10/h3-4,6-7H,2,5H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyXUIRRDKFOSDXSK-UHFFFAOYSA-N
XLogP1.54
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid (CID 106105603) is 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid is Cn1ccc(CCNC(=O)Nc2sccc2C(=O)O)n1.
What is the InChIKey of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is XUIRRDKFOSDXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-16-6-3-8(15-16)2-5-13-12(19)14-10-9(11(17)18)4-7-20-10/h3-4,6-7H,2,5H2,1H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid?
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 106105603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).