4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid

C10H12N2O4S2 — CID 79139263

IUPAC4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
SMILESCNC(=O)NC(=O)CCSc1csc(C(=O)O)c1
InChIInChI=1S/C10H12N2O4S2/c1-11-10(16)12-8(13)2-3-17-6-4-7(9(14)15)18-5-6/h4-5H,2-3H2,1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyOPUYUEBLCGQIFQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.38
Rot. Bonds5

About 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid

4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79139263) has the molecular formula C10H12N2O4S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79139263
Molecular FormulaC10H12N2O4S2
Molecular Weight288.35 g/mol
Exact Mass288.02
IUPAC Name4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
SMILESCNC(=O)NC(=O)CCSc1csc(C(=O)O)c1
InChIInChI=1S/C10H12N2O4S2/c1-11-10(16)12-8(13)2-3-17-6-4-7(9(14)15)18-5-6/h4-5H,2-3H2,1H3,(H,14,15)(H2,11,12,13,16)
InChIKeyOPUYUEBLCGQIFQ-UHFFFAOYSA-N
XLogP1.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid (CID 79139263) is 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid is CNC(=O)NC(=O)CCSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is OPUYUEBLCGQIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S2/c1-11-10(16)12-8(13)2-3-17-6-4-7(9(14)15)18-5-6/h4-5H,2-3H2,1H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylcarbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79139263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).