3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid

C14H21NO2S — CID 113441793

IUPAC3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCCC1CCCCCN1Cc1ccsc1C(=O)O
InChIInChI=1S/C14H21NO2S/c1-2-12-6-4-3-5-8-15(12)10-11-7-9-18-13(11)14(16)17/h7,9,12H,2-6,8,10H2,1H3,(H,16,17)
InChIKeyMICOJSYMPANLAR-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.60
Rot. Bonds4

About 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid

3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 113441793) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID113441793
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCCC1CCCCCN1Cc1ccsc1C(=O)O
InChIInChI=1S/C14H21NO2S/c1-2-12-6-4-3-5-8-15(12)10-11-7-9-18-13(11)14(16)17/h7,9,12H,2-6,8,10H2,1H3,(H,16,17)
InChIKeyMICOJSYMPANLAR-UHFFFAOYSA-N
XLogP3.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639879
3-[(2-cyclopentylpyrrolidin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639561
1-(3-bromothiophen-2-yl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43795192
1-[(3-bromothiophen-2-yl)methyl]-2-ethylazepane
CID 104691377
2-[(2-ethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107907513
methyl 3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]thiophene-2-carboxylate
CID 97054784
4-[(2-ethylazepan-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 104690534
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
3-amino-4-[(2-ethylazepan-1-yl)methyl]benzamide
CID 104689056
1-(2-ethylazepan-1-yl)-3-phenylpropan-2-one
CID 113441826
3-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 84758629
2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82032323

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid (CID 113441793) is 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid is CCC1CCCCCN1Cc1ccsc1C(=O)O.
What is the InChIKey of 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is MICOJSYMPANLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-2-12-6-4-3-5-8-15(12)10-11-7-9-18-13(11)14(16)17/h7,9,12H,2-6,8,10H2,1H3,(H,16,17).
What are the key properties of 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid?
3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 267.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylazepan-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 113441793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).