5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid

C14H14BrNO4S — CID 120821434

IUPAC5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCCc2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C14H14BrNO4S/c1-2-10-9(14(18)19)7-11(20-10)13(17)16-6-5-8-3-4-12(15)21-8/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyKABIEXUYRFXLEB-UHFFFAOYSA-N
MW372.24 g/mol
LogP3.34
Rot. Bonds6

About 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid

5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120821434) has the molecular formula C14H14BrNO4S and a molecular weight of 372.24 g/mol. Its IUPAC name is 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid
PubChem CID120821434
Molecular FormulaC14H14BrNO4S
Molecular Weight372.24 g/mol
Exact Mass370.98
IUPAC Name5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCCc2ccc(Br)s2)cc1C(=O)O
InChIInChI=1S/C14H14BrNO4S/c1-2-10-9(14(18)19)7-11(20-10)13(17)16-6-5-8-3-4-12(15)21-8/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyKABIEXUYRFXLEB-UHFFFAOYSA-N
XLogP3.34
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-5-(2-methoxyethylcarbamoyl)furan-3-carboxylic acid
CID 120820543
5-[3-(4-bromo-2-fluorophenyl)propylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821911
N-[2-(5-bromothiophen-2-yl)ethyl]furan-2-carboxamide
CID 18154853
2-ethyl-5-(2,2,2-trifluoroethylcarbamoyl)furan-3-carboxylic acid
CID 120821091
2-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-5-methylbenzamide
CID 103773107
5-[[4-(ethoxymethyl)phenyl]methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821000
4-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 103790295
2-ethyl-5-[2-(4-fluoro-1-methylbenzimidazol-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 120821778
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(ethylamino)benzamide
CID 106049295
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(chloromethyl)benzamide
CID 106033728
2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
CID 120821672
2-ethyl-5-(2-methylsulfanylpropylcarbamoyl)furan-3-carboxylic acid
CID 120822640

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid (CID 120821434) is 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)NCCc2ccc(Br)s2)cc1C(=O)O.
What is the InChIKey of 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is KABIEXUYRFXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S/c1-2-10-9(14(18)19)7-11(20-10)13(17)16-6-5-8-3-4-12(15)21-8/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid?
5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 372.24 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120821434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).