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

C18H21NO3S — CID 120672892

IUPAC4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1csc2ccccc12)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C18H21NO3S/c1-19(10-14-11-23-16-5-3-2-4-15(14)16)17(20)12-6-8-13(9-7-12)18(21)22/h2-5,11-13H,6-10H2,1H3,(H,21,22)
InChIKeyFLTOWUWKUMFNRC-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.75
Rot. Bonds4

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

4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672892) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672892
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1csc2ccccc12)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C18H21NO3S/c1-19(10-14-11-23-16-5-3-2-4-15(14)16)17(20)12-6-8-13(9-7-12)18(21)22/h2-5,11-13H,6-10H2,1H3,(H,21,22)
InChIKeyFLTOWUWKUMFNRC-UHFFFAOYSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025091
(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide
CID 120620566
(3R)-N-(1-benzothiophen-3-ylmethyl)-N,1-dimethyl-2-oxopiperidine-3-carboxamide
CID 125144168
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
1-amino-N-(1-benzothiophen-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 119281546
N-(1-benzothiophen-3-ylmethyl)-N,4-dimethylpentanamide
CID 86990643

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120672892) is 4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is CN(Cc1csc2ccccc12)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is FLTOWUWKUMFNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-19(10-14-11-23-16-5-3-2-4-15(14)16)17(20)12-6-8-13(9-7-12)18(21)22/h2-5,11-13H,6-10H2,1H3,(H,21,22).
What are the key properties of 4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid?
4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 331.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).