2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid

C10H9BrClNO2S — CID 102845170

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H9BrClNO2S/c1-2-3-13(6-9(14)15)5-7-4-8(11)10(12)16-7/h1,4H,3,5-6H2,(H,14,15)
InChIKeyYUOIACKXVGDNNF-UHFFFAOYSA-N
MW322.61 g/mol
LogP2.68
Rot. Bonds5

About 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid

2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid (PubChem CID 102845170) has the molecular formula C10H9BrClNO2S and a molecular weight of 322.61 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
PubChem CID102845170
Molecular FormulaC10H9BrClNO2S
Molecular Weight322.61 g/mol
Exact Mass320.92
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H9BrClNO2S/c1-2-3-13(6-9(14)15)5-7-4-8(11)10(12)16-7/h1,4H,3,5-6H2,(H,14,15)
InChIKeyYUOIACKXVGDNNF-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 52.68
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-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid (CID 102845170) is 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)Cc1cc(Br)c(Cl)s1.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid?
The InChIKey is YUOIACKXVGDNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO2S/c1-2-3-13(6-9(14)15)5-7-4-8(11)10(12)16-7/h1,4H,3,5-6H2,(H,14,15).
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid?
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid has a molecular weight of 322.61 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 102845170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).