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

C11H13BrN2O3S — CID 79285630

IUPAC2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C11H13BrN2O3S/c1-2-5-14(7-10(15)16)11(17)13-6-8-3-4-9(12)18-8/h2-4H,1,5-7H2,(H,13,17)(H,15,16)
InChIKeyKRHIEUVYZSNEJM-UHFFFAOYSA-N
MW333.21 g/mol
LogP2.29
Rot. Bonds6

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

2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid (PubChem CID 79285630) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
PubChem CID79285630
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C11H13BrN2O3S/c1-2-5-14(7-10(15)16)11(17)13-6-8-3-4-9(12)18-8/h2-4H,1,5-7H2,(H,13,17)(H,15,16)
InChIKeyKRHIEUVYZSNEJM-UHFFFAOYSA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 52.29
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-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 114139760
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106039692
2-[(2-ethylphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285251
2-[prop-2-enyl(1,3-thiazol-2-ylmethylcarbamoyl)amino]acetic acid
CID 79276375
5-[(5-bromothiophen-2-yl)methylamino]-5-oxopentanoic acid
CID 61011624
2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
CID 114139777
2-[(2-amino-2-oxoethyl)-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 106005640
2-[(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79275995
2-[2,2-difluoroethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 115408164
2-[(2-chloro-6-methoxyphenyl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 103293157
2-[2-[(5-bromothiophen-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61328653
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 107576347

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid (CID 79285630) is 2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)NCc1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is KRHIEUVYZSNEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-2-5-14(7-10(15)16)11(17)13-6-8-3-4-9(12)18-8/h2-4H,1,5-7H2,(H,13,17)(H,15,16).
What are the key properties of 2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 333.21 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).