3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid

C12H17NO2S — CID 103230831

IUPAC3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNC1CCCCC1
InChIInChI=1S/C12H17NO2S/c14-12(15)11-9(6-7-16-11)8-13-10-4-2-1-3-5-10/h6-7,10,13H,1-5,8H2,(H,14,15)
InChIKeyVDBUEUVKILIOBZ-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.87
Rot. Bonds4

About 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid

3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103230831) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103230831
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNC1CCCCC1
InChIInChI=1S/C12H17NO2S/c14-12(15)11-9(6-7-16-11)8-13-10-4-2-1-3-5-10/h6-7,10,13H,1-5,8H2,(H,14,15)
InChIKeyVDBUEUVKILIOBZ-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1,1-dioxothian-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103251408
3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
3-[[[(1S)-1-cyclohexylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257519
3-[[(5-oxopyrrolidin-3-yl)amino]methyl]thiophene-2-carboxylic acid
CID 106190644
3-[[(2-methoxycyclopentyl)amino]methyl]thiophene-2-carboxylic acid
CID 103248534
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
3-[[(2-phenylcyclopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103244644
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)thiophene-2-carboxylic acid
CID 115560430
3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103267220
3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103253226
3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639879

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid (CID 103230831) is 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNC1CCCCC1.
What is the InChIKey of 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is VDBUEUVKILIOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-12(15)11-9(6-7-16-11)8-13-10-4-2-1-3-5-10/h6-7,10,13H,1-5,8H2,(H,14,15).
What are the key properties of 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid?
3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103230831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).