4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C11H13NO5S2 — CID 79139069

IUPAC4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(O)CCCNC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C11H13NO5S2/c13-9(12-3-1-2-10(14)15)6-18-7-4-8(11(16)17)19-5-7/h4-5H,1-3,6H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyOUWABGBVXXODSX-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.52
Rot. Bonds8

About 4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79139069) has the molecular formula C11H13NO5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79139069
Molecular FormulaC11H13NO5S2
Molecular Weight303.36 g/mol
Exact Mass303.02
IUPAC Name4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESO=C(O)CCCNC(=O)CSc1csc(C(=O)O)c1
InChIInChI=1S/C11H13NO5S2/c13-9(12-3-1-2-10(14)15)6-18-7-4-8(11(16)17)19-5-7/h4-5H,1-3,6H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyOUWABGBVXXODSX-UHFFFAOYSA-N
XLogP1.52
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79139069) is 4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is O=C(O)CCCNC(=O)CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is OUWABGBVXXODSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S2/c13-9(12-3-1-2-10(14)15)6-18-7-4-8(11(16)17)19-5-7/h4-5H,1-3,6H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79139069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).