2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid

C12H14BrNO3S — CID 76949917

IUPAC2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)C=Cc1ccc(Br)s1)C(C)(C)C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-12(2,11(16)17)14(3)10(15)7-5-8-4-6-9(13)18-8/h4-7H,1-3H3,(H,16,17)
InChIKeyDFQRORGPKAZTBH-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.85
Rot. Bonds4

About 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid

2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid (PubChem CID 76949917) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
PubChem CID76949917
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)C=Cc1ccc(Br)s1)C(C)(C)C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-12(2,11(16)17)14(3)10(15)7-5-8-4-6-9(13)18-8/h4-7H,1-3H3,(H,16,17)
InChIKeyDFQRORGPKAZTBH-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.85
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-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid (CID 76949917) is 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)C=Cc1ccc(Br)s1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is DFQRORGPKAZTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-12(2,11(16)17)14(3)10(15)7-5-8-4-6-9(13)18-8/h4-7H,1-3H3,(H,16,17).
What are the key properties of 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid?
2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 332.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromothiophen-2-yl)prop-2-enoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 76949917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).