2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid

C9H7Br2NO2S — CID 102841028

IUPAC2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H7Br2NO2S/c1-2-3-12-7(9(13)14)6-4-5(10)8(11)15-6/h1,4,7,12H,3H2,(H,13,14)
InChIKeyQPIIIAWYADKXCJ-UHFFFAOYSA-N
MW353.04 g/mol
LogP2.62
Rot. Bonds4

About 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid

2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid (PubChem CID 102841028) has the molecular formula C9H7Br2NO2S and a molecular weight of 353.04 g/mol. Its IUPAC name is 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid.

Molecular Properties

Compound Name2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid
PubChem CID102841028
Molecular FormulaC9H7Br2NO2S
Molecular Weight353.04 g/mol
Exact Mass350.86
IUPAC Name2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid
SMILESC#CCNC(C(=O)O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H7Br2NO2S/c1-2-3-12-7(9(13)14)6-4-5(10)8(11)15-6/h1,4,7,12H,3H2,(H,13,14)
InChIKeyQPIIIAWYADKXCJ-UHFFFAOYSA-N
XLogP2.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.04
LogP ≤ 52.62
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-(4,5-dibromothiophen-2-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 102841122
2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355300
2-(4-bromo-5-methylthiophen-2-yl)-2-(2-methoxyethylamino)acetic acid
CID 102841052
2-(benzylamino)-2-(4-bromo-5-methylthiophen-2-yl)acetic acid
CID 102840631
1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-yn-1-amine
CID 105034149
2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62352736
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353698
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
2-(4,5-dibromothiophen-2-yl)-2-pyrrolidin-1-ylacetic acid
CID 102843185
2-(4,5-dibromothiophen-2-yl)-2-[ethyl(formyl)amino]acetic acid
CID 102841092
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355305
2-(4,5-dibromothiophen-2-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 102841127

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid?
The IUPAC name of 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid (CID 102841028) is 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid.
What is the SMILES notation for 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid?
The canonical SMILES for 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid is C#CCNC(C(=O)O)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid?
The InChIKey is QPIIIAWYADKXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO2S/c1-2-3-12-7(9(13)14)6-4-5(10)8(11)15-6/h1,4,7,12H,3H2,(H,13,14).
What are the key properties of 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid?
2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid has a molecular weight of 353.04 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromothiophen-2-yl)-2-(prop-2-ynylamino)acetic acid is sourced from PubChem (CID 102841028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).