4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid

C13H19NO4S — CID 106300321

IUPAC4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1(CO)CCOCC1
InChIInChI=1S/C13H19NO4S/c1-9-10(6-11(19-9)12(16)17)7-14-13(8-15)2-4-18-5-3-13/h6,14-15H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyCZQANLMSCHIBEN-UHFFFAOYSA-N
MW285.36 g/mol
LogP1.39
Rot. Bonds5

About 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 106300321) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID106300321
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNC1(CO)CCOCC1
InChIInChI=1S/C13H19NO4S/c1-9-10(6-11(19-9)12(16)17)7-14-13(8-15)2-4-18-5-3-13/h6,14-15H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyCZQANLMSCHIBEN-UHFFFAOYSA-N
XLogP1.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

[1-[(2,5-dimethylthiophen-3-yl)methylamino]cyclopropyl]methanol
CID 115763026
[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]oxan-4-yl]methanol
CID 106297047
5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103250940
4-[(hydroxyamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103282710
[1-[(2,5-dimethylthiophen-3-yl)methylamino]cyclohexyl]methanol
CID 62521865
5-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]furan-2-carboxylic acid
CID 106297075
5-methyl-4-[(2-methylpropoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261610
4-[(1-hydroxybutan-2-ylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103238034
5-methyl-4-[(3-methylbutan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103230444
4-(anilinomethyl)-5-methylthiophene-2-carboxylic acid
CID 103230882
[4-[(5-ethylfuran-2-yl)methylamino]oxan-4-yl]methanol
CID 103765942
4-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103253110

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid (CID 106300321) is 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNC1(CO)CCOCC1.
What is the InChIKey of 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is CZQANLMSCHIBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9-10(6-11(19-9)12(16)17)7-14-13(8-15)2-4-18-5-3-13/h6,14-15H,2-5,7-8H2,1H3,(H,16,17).
What are the key properties of 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 285.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(hydroxymethyl)oxan-4-yl]amino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 106300321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).