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

C9H10N2O4S2 — CID 79139077

IUPAC4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
SMILESNC(=O)NC(=O)CCSc1csc(C(=O)O)c1
InChIInChI=1S/C9H10N2O4S2/c10-9(15)11-7(12)1-2-16-5-3-6(8(13)14)17-4-5/h3-4H,1-2H2,(H,13,14)(H3,10,11,12,15)
InChIKeyYUWXXHNBNCJMQF-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.12
Rot. Bonds5

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

4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79139077) has the molecular formula C9H10N2O4S2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79139077
Molecular FormulaC9H10N2O4S2
Molecular Weight274.32 g/mol
Exact Mass274.01
IUPAC Name4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid
SMILESNC(=O)NC(=O)CCSc1csc(C(=O)O)c1
InChIInChI=1S/C9H10N2O4S2/c10-9(15)11-7(12)1-2-16-5-3-6(8(13)14)17-4-5/h3-4H,1-2H2,(H,13,14)(H3,10,11,12,15)
InChIKeyYUWXXHNBNCJMQF-UHFFFAOYSA-N
XLogP1.12
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid (CID 79139077) is 4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid is NC(=O)NC(=O)CCSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is YUWXXHNBNCJMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S2/c10-9(15)11-7(12)1-2-16-5-3-6(8(13)14)17-4-5/h3-4H,1-2H2,(H,13,14)(H3,10,11,12,15).
What are the key properties of 4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid?
4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(carbamoylamino)-3-oxopropyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79139077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).