3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C12H14BrNO3S — CID 64835040

IUPAC3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C12H14BrNO3S/c1-12(2)8(9(12)11(16)17)10(15)14-5-6-3-4-7(13)18-6/h3-4,8-9H,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQTJCUPQWIDFBFS-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.48
Rot. Bonds4

About 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64835040) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64835040
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)NCc1ccc(Br)s1
InChIInChI=1S/C12H14BrNO3S/c1-12(2)8(9(12)11(16)17)10(15)14-5-6-3-4-7(13)18-6/h3-4,8-9H,5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyQTJCUPQWIDFBFS-UHFFFAOYSA-N
XLogP2.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64835040) is 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)NCc1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QTJCUPQWIDFBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-12(2)8(9(12)11(16)17)10(15)14-5-6-3-4-7(13)18-6/h3-4,8-9H,5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).