4-(thiophen-3-ylcarbamoylamino)butanoic acid

C9H12N2O3S — CID 66354173

IUPAC4-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccsc1
InChIInChI=1S/C9H12N2O3S/c12-8(13)2-1-4-10-9(14)11-7-3-5-15-6-7/h3,5-6H,1-2,4H2,(H,12,13)(H2,10,11,14)
InChIKeyUFBJYLYUBQHXIM-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.73
Rot. Bonds5

About 4-(thiophen-3-ylcarbamoylamino)butanoic acid

4-(thiophen-3-ylcarbamoylamino)butanoic acid (PubChem CID 66354173) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 4-(thiophen-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(thiophen-3-ylcarbamoylamino)butanoic acid
PubChem CID66354173
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name4-(thiophen-3-ylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccsc1
InChIInChI=1S/C9H12N2O3S/c12-8(13)2-1-4-10-9(14)11-7-3-5-15-6-7/h3,5-6H,1-2,4H2,(H,12,13)(H2,10,11,14)
InChIKeyUFBJYLYUBQHXIM-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(thiophen-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(thiophen-3-ylcarbamoylamino)butanoic acid (CID 66354173) is 4-(thiophen-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(thiophen-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(thiophen-3-ylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)Nc1ccsc1.
What is the InChIKey of 4-(thiophen-3-ylcarbamoylamino)butanoic acid?
The InChIKey is UFBJYLYUBQHXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c12-8(13)2-1-4-10-9(14)11-7-3-5-15-6-7/h3,5-6H,1-2,4H2,(H,12,13)(H2,10,11,14).
What are the key properties of 4-(thiophen-3-ylcarbamoylamino)butanoic acid?
4-(thiophen-3-ylcarbamoylamino)butanoic acid has a molecular weight of 228.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiophen-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 66354173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).