4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid

C14H21NO3S — CID 102632714

IUPAC4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)C1CCCCC1O
InChIInChI=1S/C14H21NO3S/c1-9-10(7-13(19-9)14(17)18)8-15(2)11-5-3-4-6-12(11)16/h7,11-12,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyDLAPNEUUVUQZLP-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.49
Rot. Bonds4

About 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 102632714) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID102632714
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)C1CCCCC1O
InChIInChI=1S/C14H21NO3S/c1-9-10(7-13(19-9)14(17)18)8-15(2)11-5-3-4-6-12(11)16/h7,11-12,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyDLAPNEUUVUQZLP-UHFFFAOYSA-N
XLogP2.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 102632714) is 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(C)C1CCCCC1O.
What is the InChIKey of 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is DLAPNEUUVUQZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9-10(7-13(19-9)14(17)18)8-15(2)11-5-3-4-6-12(11)16/h7,11-12,16H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102632714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).