5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid

C10H15NO4S — CID 171889802

IUPAC5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
SMILESCNCCC(O)C(O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO4S/c1-11-5-4-6(12)9(13)7-2-3-8(16-7)10(14)15/h2-3,6,9,11-13H,4-5H2,1H3,(H,14,15)
InChIKeyOIMMCFKJCXCGLL-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.45
Rot. Bonds6

About 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid

5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid (PubChem CID 171889802) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
PubChem CID171889802
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Name5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid
SMILESCNCCC(O)C(O)c1ccc(C(=O)O)s1
InChIInChI=1S/C10H15NO4S/c1-11-5-4-6(12)9(13)7-2-3-8(16-7)10(14)15/h2-3,6,9,11-13H,4-5H2,1H3,(H,14,15)
InChIKeyOIMMCFKJCXCGLL-UHFFFAOYSA-N
XLogP0.45
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid (CID 171889802) is 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid is CNCCC(O)C(O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid?
The InChIKey is OIMMCFKJCXCGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S/c1-11-5-4-6(12)9(13)7-2-3-8(16-7)10(14)15/h2-3,6,9,11-13H,4-5H2,1H3,(H,14,15).
What are the key properties of 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid?
5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-4-(methylamino)butyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 171889802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).