5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid

C13H17NO4S — CID 122110815

IUPAC5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(CC1CCOCC1)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H17NO4S/c15-12(7-9-3-5-18-6-4-9)14-8-10-1-2-11(19-10)13(16)17/h1-2,9H,3-8H2,(H,14,15)(H,16,17)
InChIKeySSWRYZXWIFHSIK-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.88
Rot. Bonds5

About 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid

5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110815) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110815
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(CC1CCOCC1)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C13H17NO4S/c15-12(7-9-3-5-18-6-4-9)14-8-10-1-2-11(19-10)13(16)17/h1-2,9H,3-8H2,(H,14,15)(H,16,17)
InChIKeySSWRYZXWIFHSIK-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110815) is 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid is O=C(CC1CCOCC1)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is SSWRYZXWIFHSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-12(7-9-3-5-18-6-4-9)14-8-10-1-2-11(19-10)13(16)17/h1-2,9H,3-8H2,(H,14,15)(H,16,17).
What are the key properties of 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).