5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid

C11H15NO4S — CID 106102577

IUPAC5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCC2(O)CCOC2)s1
InChIInChI=1S/C11H15NO4S/c13-10(14)9-2-1-8(17-9)5-12-6-11(15)3-4-16-7-11/h1-2,12,15H,3-7H2,(H,13,14)
InChIKeyQVRDWFNDRBIJJQ-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.69
Rot. Bonds5

About 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid

5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 106102577) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID106102577
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCC2(O)CCOC2)s1
InChIInChI=1S/C11H15NO4S/c13-10(14)9-2-1-8(17-9)5-12-6-11(15)3-4-16-7-11/h1-2,12,15H,3-7H2,(H,13,14)
InChIKeyQVRDWFNDRBIJJQ-UHFFFAOYSA-N
XLogP0.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[[(4-hydroxyoxan-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82886529
5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103254354
5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 114095055
5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 106099935
5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106102548
3-[(1H-pyrrol-2-ylmethylamino)methyl]oxolan-3-ol
CID 103578728
methyl 2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzoate
CID 103923800
5-[(oxolan-3-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103242542
5-[[(1-methylcyclopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103263988
3-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]benzamide
CID 103848289
5-[(morpholin-4-ylamino)methyl]thiophene-2-carboxylic acid
CID 103261043
3-[[(4-trimethylsilylphenyl)methylamino]methyl]oxolan-3-ol
CID 106100480

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid (CID 106102577) is 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNCC2(O)CCOC2)s1.
What is the InChIKey of 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is QVRDWFNDRBIJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c13-10(14)9-2-1-8(17-9)5-12-6-11(15)3-4-16-7-11/h1-2,12,15H,3-7H2,(H,13,14).
What are the key properties of 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid?
5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106102577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).