5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid

C13H19NO3S — CID 103250940

IUPAC5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCC1CCOCC1
InChIInChI=1S/C13H19NO3S/c1-9-11(6-12(18-9)13(15)16)8-14-7-10-2-4-17-5-3-10/h6,10,14H,2-5,7-8H2,1H3,(H,15,16)
InChIKeyITLMRFOKSLBDLI-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.27
Rot. Bonds5

About 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid

5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103250940) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103250940
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CNCC1CCOCC1
InChIInChI=1S/C13H19NO3S/c1-9-11(6-12(18-9)13(15)16)8-14-7-10-2-4-17-5-3-10/h6,10,14H,2-5,7-8H2,1H3,(H,15,16)
InChIKeyITLMRFOKSLBDLI-UHFFFAOYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid (CID 103250940) is 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CNCC1CCOCC1.
What is the InChIKey of 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is ITLMRFOKSLBDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-11(6-12(18-9)13(15)16)8-14-7-10-2-4-17-5-3-10/h6,10,14H,2-5,7-8H2,1H3,(H,15,16).
What are the key properties of 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(oxan-4-ylmethylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103250940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).