3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H16BrNO3S — CID 106032628

IUPAC3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C15H16BrNO3S/c16-11-4-3-10(21-11)5-6-17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-4,8-9,12-13H,5-7H2,(H,17,18)(H,19,20)
InChIKeyBZCAPOJXUOETLG-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.69
Rot. Bonds5

About 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 106032628) has the molecular formula C15H16BrNO3S and a molecular weight of 370.27 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID106032628
Molecular FormulaC15H16BrNO3S
Molecular Weight370.27 g/mol
Exact Mass369.00
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C15H16BrNO3S/c16-11-4-3-10(21-11)5-6-17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-4,8-9,12-13H,5-7H2,(H,17,18)(H,19,20)
InChIKeyBZCAPOJXUOETLG-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3R,4R)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124605098
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1R,2S,3S,4S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922549
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 115150875
3-[2-(2-methylphenyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 119163839
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]cyclopentane-1-carboxamide
CID 113266074
3-[2-(2-methylpyrazol-3-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 104693320
(2S,4S)-N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 124677512
1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103994688
(1R,2S,3R,4S)-3-(3,3-diphenylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11903174
4-(aminomethyl)-N-[2-(5-bromothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103808336

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 106032628) is 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCCc1ccc(Br)s1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BZCAPOJXUOETLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S/c16-11-4-3-10(21-11)5-6-17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-4,8-9,12-13H,5-7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 370.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 106032628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).