2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid

C12H14BrNO3S — CID 64814788

IUPAC2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCCC1C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNO3S/c13-10-6-5-9(18-10)11(15)14-8-4-2-1-3-7(8)12(16)17/h5-8H,1-4H2,(H,14,15)(H,16,17)
InChIKeyCPNRGLUMXQTPAC-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.88
Rot. Bonds3

About 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid

2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 64814788) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID64814788
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCCC1C(=O)O)c1ccc(Br)s1
InChIInChI=1S/C12H14BrNO3S/c13-10-6-5-9(18-10)11(15)14-8-4-2-1-3-7(8)12(16)17/h5-8H,1-4H2,(H,14,15)(H,16,17)
InChIKeyCPNRGLUMXQTPAC-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 64814788) is 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCCCC1C(=O)O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is CPNRGLUMXQTPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-10-6-5-9(18-10)11(15)14-8-4-2-1-3-7(8)12(16)17/h5-8H,1-4H2,(H,14,15)(H,16,17).
What are the key properties of 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophene-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64814788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).