2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid

C12H15BrN2O3S — CID 114139760

IUPAC2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O3S/c1-2-7-15(8-11(16)17)12(18)14-6-5-9-3-4-10(13)19-9/h2-4H,1,5-8H2,(H,14,18)(H,16,17)
InChIKeyWKBYNBAZZYZIIN-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.34
Rot. Bonds7

About 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid

2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid (PubChem CID 114139760) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
PubChem CID114139760
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H15BrN2O3S/c1-2-7-15(8-11(16)17)12(18)14-6-5-9-3-4-10(13)19-9/h2-4H,1,5-8H2,(H,14,18)(H,16,17)
InChIKeyWKBYNBAZZYZIIN-UHFFFAOYSA-N
XLogP2.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.34
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

2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285630
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106039692
2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
CID 114139777
2-[2-(2-methoxyphenyl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106262023
2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277072
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
N-[2-(5-bromothiophen-2-yl)ethyl]but-3-en-1-amine
CID 106046795
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
N-[2-(5-bromothiophen-2-yl)ethyl]formamide
CID 106043586
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
2-[4-methylpentylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79286173

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid (CID 114139760) is 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)NCCc1ccc(Br)s1.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is WKBYNBAZZYZIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-2-7-15(8-11(16)17)12(18)14-6-5-9-3-4-10(13)19-9/h2-4H,1,5-8H2,(H,14,18)(H,16,17).
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid?
2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 347.23 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 114139760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).