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

C12H13BrN2O3S — CID 114139777

IUPAC2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H13BrN2O3S/c1-2-7-15(8-11(16)17)12(18)14-6-5-9-3-4-10(13)19-9/h1,3-4H,5-8H2,(H,14,18)(H,16,17)
InChIKeyJEQQJSNBLZAJEP-UHFFFAOYSA-N
MW345.22 g/mol
LogP1.78
Rot. Bonds6

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

2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 114139777) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID114139777
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H13BrN2O3S/c1-2-7-15(8-11(16)17)12(18)14-6-5-9-3-4-10(13)19-9/h1,3-4H,5-8H2,(H,14,18)(H,16,17)
InChIKeyJEQQJSNBLZAJEP-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
CID 106105900
2-[(5-bromothiophen-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285630
2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79275282
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 106039692
N-[2-(5-bromothiophen-2-yl)ethyl]-2-cyanoacetamide
CID 104696927
2-[1,2-oxazol-5-ylmethylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106421103
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562
3-[2-(5-bromothiophen-2-yl)ethyl]-1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methylurea
CID 97223592
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283531

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid (CID 114139777) is 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]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-ynylamino]acetic acid?
The InChIKey is JEQQJSNBLZAJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-2-7-15(8-11(16)17)12(18)14-6-5-9-3-4-10(13)19-9/h1,3-4H,5-8H2,(H,14,18)(H,16,17).
What are the key properties of 2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 345.22 g/mol, XLogP of 1.78, 6 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-ynylamino]acetic acid is sourced from PubChem (CID 114139777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).