cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid

C13H16BrNO3S — CID 97161410

IUPACcis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC[C@@H]1C(=O)O)c1sccc1Br
InChIInChI=1S/C13H16BrNO3S/c14-9-6-7-19-11(9)12(16)15-10-5-3-1-2-4-8(10)13(17)18/h6-8,10H,1-5H2,(H,15,16)(H,17,18)/t8-,10+/m0/s1
InChIKeyAVDJEHQPWGQHLX-WCBMZHEXSA-N
MW346.25 g/mol
LogP3.27
Rot. Bonds3

About cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid

cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 97161410) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID97161410
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Namecis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCCCC[C@@H]1C(=O)O)c1sccc1Br
InChIInChI=1S/C13H16BrNO3S/c14-9-6-7-19-11(9)12(16)15-10-5-3-1-2-4-8(10)13(17)18/h6-8,10H,1-5H2,(H,15,16)(H,17,18)/t8-,10+/m0/s1
InChIKeyAVDJEHQPWGQHLX-WCBMZHEXSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 97161410) is cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid is O=C(N[C@@H]1CCCCC[C@@H]1C(=O)O)c1sccc1Br.
What is the InChIKey of cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is AVDJEHQPWGQHLX-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-9-6-7-19-11(9)12(16)15-10-5-3-1-2-4-8(10)13(17)18/h6-8,10H,1-5H2,(H,15,16)(H,17,18)/t8-,10+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(3-bromothiophene-2-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 97161410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).