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

C18H22N2O3S — CID 122025091

IUPAC4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1csc2ccccc12)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H22N2O3S/c1-20(10-13-11-24-16-5-3-2-4-15(13)16)18(23)19-14-8-6-12(7-9-14)17(21)22/h2-5,11-12,14H,6-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyNHVMQIDCHPNKPS-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.69
Rot. Bonds4

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

4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122025091) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122025091
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1csc2ccccc12)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C18H22N2O3S/c1-20(10-13-11-24-16-5-3-2-4-15(13)16)18(23)19-14-8-6-12(7-9-14)17(21)22/h2-5,11-12,14H,6-10H2,1H3,(H,19,23)(H,21,22)
InChIKeyNHVMQIDCHPNKPS-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672892
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
4-[[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025212
4-[[methyl(2-naphthalen-1-ylethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024923
4-[(1-benzothiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79529921
4-[[methyl-[(5-methylthiophen-2-yl)methyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024864
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 94120382
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
4-[[(5-bromo-2-methoxyphenyl)methyl-methylcarbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024270
(2S,4S)-N-(1-benzothiophen-3-ylmethyl)-N,2-dimethylpiperidine-4-carboxamide
CID 120620566

Frequently Asked Questions

What is the IUPAC name of 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 122025091) is 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is CN(Cc1csc2ccccc12)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NHVMQIDCHPNKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-20(10-13-11-24-16-5-3-2-4-15(13)16)18(23)19-14-8-6-12(7-9-14)17(21)22/h2-5,11-12,14H,6-10H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 346.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122025091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).