2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid

C10H12BrNO2S — CID 79276316

IUPAC2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1sccc1Br
InChIInChI=1S/C10H12BrNO2S/c1-2-4-12(7-10(13)14)6-9-8(11)3-5-15-9/h2-3,5H,1,4,6-7H2,(H,13,14)
InChIKeyPWXGIMPDHLQYSF-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.58
Rot. Bonds6

About 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid

2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79276316) has the molecular formula C10H12BrNO2S and a molecular weight of 290.18 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79276316
Molecular FormulaC10H12BrNO2S
Molecular Weight290.18 g/mol
Exact Mass288.98
IUPAC Name2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1sccc1Br
InChIInChI=1S/C10H12BrNO2S/c1-2-4-12(7-10(13)14)6-9-8(11)3-5-15-9/h2-3,5H,1,4,6-7H2,(H,13,14)
InChIKeyPWXGIMPDHLQYSF-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetate
CID 78977546
2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79276072
2-[(4-methyl-1,2-thiazol-5-yl)methyl-prop-2-enylamino]acetic acid
CID 166291479
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid
CID 79277271
2-[prop-2-enyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
CID 79275615
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
2-[prop-2-enyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 79277058
2-[(2-methyl-1,3-thiazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276363
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[prop-2-enyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
CID 79275716
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413
2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid
CID 102669043

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid (CID 79276316) is 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is PWXGIMPDHLQYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2S/c1-2-4-12(7-10(13)14)6-9-8(11)3-5-15-9/h2-3,5H,1,4,6-7H2,(H,13,14).
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid?
2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 290.18 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).