2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid

C12H12BrNO3S — CID 54946119

IUPAC2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)/C=C/c1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H12BrNO3S/c13-10-5-3-9(18-10)4-6-11(15)14(7-12(16)17)8-1-2-8/h3-6,8H,1-2,7H2,(H,16,17)/b6-4+
InChIKeyDJNDPYLHGPFMAS-GQCTYLIASA-N
MW330.20 g/mol
LogP2.60
Rot. Bonds5

About 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid

2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid (PubChem CID 54946119) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
PubChem CID54946119
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)/C=C/c1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H12BrNO3S/c13-10-5-3-9(18-10)4-6-11(15)14(7-12(16)17)8-1-2-8/h3-6,8H,1-2,7H2,(H,16,17)/b6-4+
InChIKeyDJNDPYLHGPFMAS-GQCTYLIASA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid (CID 54946119) is 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid is O=C(O)CN(C(=O)/C=C/c1ccc(Br)s1)C1CC1.
What is the InChIKey of 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid?
The InChIKey is DJNDPYLHGPFMAS-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-10-5-3-9(18-10)4-6-11(15)14(7-12(16)17)8-1-2-8/h3-6,8H,1-2,7H2,(H,16,17)/b6-4+.
What are the key properties of 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid?
2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid has a molecular weight of 330.20 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 54946119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).