1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid

C17H19NO3S — CID 120540233

IUPAC1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1csc2ccccc12)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H19NO3S/c1-18(17(16(20)21)9-5-2-6-10-17)15(19)13-11-22-14-8-4-3-7-12(13)14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyAADIFMVUHCQEQJ-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.76
Rot. Bonds3

About 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid

1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120540233) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120540233
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)c1csc2ccccc12)C1(C(=O)O)CCCCC1
InChIInChI=1S/C17H19NO3S/c1-18(17(16(20)21)9-5-2-6-10-17)15(19)13-11-22-14-8-4-3-7-12(13)14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyAADIFMVUHCQEQJ-UHFFFAOYSA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-benzofuran-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid
CID 120539512
1-[(2-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539755
1-[(2-cyclopropylquinoline-4-carbonyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539985
2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
CID 63650829
1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539598
N-(2-aminoethyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 62682956
N-methyl-N-(3-phenylpropyl)-1-benzothiophene-3-carboxamide
CID 112826472
1-[methyl(pyridazine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120539383
1-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 120540240
N-[1-(bromomethyl)cyclohexyl]-1-benzothiophene-3-carboxamide
CID 114314247
2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
CID 55012787
N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-1-benzothiophene-3-carboxamide
CID 119454757

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid (CID 120540233) is 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid is CN(C(=O)c1csc2ccccc12)C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is AADIFMVUHCQEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-18(17(16(20)21)9-5-2-6-10-17)15(19)13-11-22-14-8-4-3-7-12(13)14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid?
1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzothiophene-3-carbonyl(methyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120540233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).