2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid

C10H8BrNO3S — CID 79275282

IUPAC2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1sccc1Br
InChIInChI=1S/C10H8BrNO3S/c1-2-4-12(6-8(13)14)10(15)9-7(11)3-5-16-9/h1,3,5H,4,6H2,(H,13,14)
InChIKeyVRJRVYKLORIQDT-UHFFFAOYSA-N
MW302.15 g/mol
LogP1.67
Rot. Bonds4

About 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid

2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79275282) has the molecular formula C10H8BrNO3S and a molecular weight of 302.15 g/mol. Its IUPAC name is 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79275282
Molecular FormulaC10H8BrNO3S
Molecular Weight302.15 g/mol
Exact Mass300.94
IUPAC Name2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1sccc1Br
InChIInChI=1S/C10H8BrNO3S/c1-2-4-12(6-8(13)14)10(15)9-7(11)3-5-16-9/h1,3,5H,4,6H2,(H,13,14)
InChIKeyVRJRVYKLORIQDT-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid (CID 79275282) is 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is VRJRVYKLORIQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3S/c1-2-4-12(6-8(13)14)10(15)9-7(11)3-5-16-9/h1,3,5H,4,6H2,(H,13,14).
What are the key properties of 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 302.15 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophene-2-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79275282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).