4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

C17H21NO2S — CID 79529921

IUPAC4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2csc3ccccc23)CC1
InChIInChI=1S/C17H21NO2S/c19-17(20)13-7-5-12(6-8-13)9-18-10-14-11-21-16-4-2-1-3-15(14)16/h1-4,11-13,18H,5-10H2,(H,19,20)
InChIKeyFHDIYPOVTITVLC-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.88
Rot. Bonds5

About 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid

4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79529921) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79529921
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2csc3ccccc23)CC1
InChIInChI=1S/C17H21NO2S/c19-17(20)13-7-5-12(6-8-13)9-18-10-14-11-21-16-4-2-1-3-15(14)16/h1-4,11-13,18H,5-10H2,(H,19,20)
InChIKeyFHDIYPOVTITVLC-UHFFFAOYSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-1-(thian-4-yl)methanamine
CID 113235576
N-(1-benzothiophen-3-ylmethyl)-1-cyclohexylmethanamine
CID 55198456
3-[(1-benzothiophen-3-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214140
2-(1-benzothiophen-3-ylmethylamino)acetic acid
CID 62699978
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672892
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025091
4-[(thiophen-2-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532069
N-(1-benzothiophen-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 55023246
4-[[(2-nitrophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5057635
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-cyclopropylacetamide
CID 121023406
N-(1-benzothiophen-3-ylmethyl)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanamine
CID 62698294

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid (CID 79529921) is 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2csc3ccccc23)CC1.
What is the InChIKey of 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FHDIYPOVTITVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c19-17(20)13-7-5-12(6-8-13)9-18-10-14-11-21-16-4-2-1-3-15(14)16/h1-4,11-13,18H,5-10H2,(H,19,20).
What are the key properties of 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 303.43 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79529921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).