5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid

C14H21NO2S — CID 114095055

IUPAC5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESCC1(CNCc2ccc(C(=O)O)s2)CCCCC1
InChIInChI=1S/C14H21NO2S/c1-14(7-3-2-4-8-14)10-15-9-11-5-6-12(18-11)13(16)17/h5-6,15H,2-4,7-10H2,1H3,(H,16,17)
InChIKeyQKGJSPMLXHQZTP-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.51
Rot. Bonds5

About 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid

5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 114095055) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID114095055
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESCC1(CNCc2ccc(C(=O)O)s2)CCCCC1
InChIInChI=1S/C14H21NO2S/c1-14(7-3-2-4-8-14)10-15-9-11-5-6-12(18-11)13(16)17/h5-6,15H,2-4,7-10H2,1H3,(H,16,17)
InChIKeyQKGJSPMLXHQZTP-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-ethylthiophen-2-yl)-N-[(1-methylcyclohexyl)methyl]methanamine
CID 114094793
5-[[(1-methylcyclopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103263988
5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103254354
5-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106102577
5-[[(1-ethylcyclohexanecarbonyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110239
5-[(1-methylcyclobutyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 114107579
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365
N-[(1-methylcyclohexyl)methyl]-1-thiophen-2-ylmethanamine
CID 103753045
1-(5-chlorothiophen-2-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724290
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103237529
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(1-methylcyclohexyl)methyl]methanamine
CID 113255341

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid (CID 114095055) is 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid is CC1(CNCc2ccc(C(=O)O)s2)CCCCC1.
What is the InChIKey of 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is QKGJSPMLXHQZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(7-3-2-4-8-14)10-15-9-11-5-6-12(18-11)13(16)17/h5-6,15H,2-4,7-10H2,1H3,(H,16,17).
What are the key properties of 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 267.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114095055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).