5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid

C12H17NO3S — CID 82739390

IUPAC5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC1OCCC1N(C)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C12H17NO3S/c1-8-10(5-6-16-8)13(2)7-9-3-4-11(17-9)12(14)15/h3-4,8,10H,5-7H2,1-2H3,(H,14,15)
InChIKeyGORQEBVZLAANEA-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.06
Rot. Bonds4

About 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid

5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 82739390) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID82739390
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC1OCCC1N(C)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C12H17NO3S/c1-8-10(5-6-16-8)13(2)7-9-3-4-11(17-9)12(14)15/h3-4,8,10H,5-7H2,1-2H3,(H,14,15)
InChIKeyGORQEBVZLAANEA-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid (CID 82739390) is 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid is CC1OCCC1N(C)Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is GORQEBVZLAANEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8-10(5-6-16-8)13(2)7-9-3-4-11(17-9)12(14)15/h3-4,8,10H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid?
5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl-(2-methyloxolan-3-yl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 82739390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).