1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid

C13H17NO3S — CID 83214052

IUPAC1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1ccsc1
InChIInChI=1S/C13H17NO3S/c1-13(12(16)17)6-3-2-4-10(13)14-11(15)9-5-7-18-8-9/h5,7-8,10H,2-4,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyXHYPCOKWKRVGQI-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.51
Rot. Bonds3

About 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid

1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid (PubChem CID 83214052) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
PubChem CID83214052
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1NC(=O)c1ccsc1
InChIInChI=1S/C13H17NO3S/c1-13(12(16)17)6-3-2-4-10(13)14-11(15)9-5-7-18-8-9/h5,7-8,10H,2-4,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyXHYPCOKWKRVGQI-UHFFFAOYSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid (CID 83214052) is 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1NC(=O)c1ccsc1.
What is the InChIKey of 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
The InChIKey is XHYPCOKWKRVGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(12(16)17)6-3-2-4-10(13)14-11(15)9-5-7-18-8-9/h5,7-8,10H,2-4,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid?
1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(thiophene-3-carbonylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).