5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid

C11H8BrNO4S — CID 113432380

IUPAC5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)NCc2sccc2Br)c1
InChIInChI=1S/C11H8BrNO4S/c12-7-1-2-18-9(7)4-13-10(14)8-3-6(5-17-8)11(15)16/h1-3,5H,4H2,(H,13,14)(H,15,16)
InChIKeyLHGBDXNGINOLAE-UHFFFAOYSA-N
MW330.16 g/mol
LogP2.73
Rot. Bonds4

About 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid

5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid (PubChem CID 113432380) has the molecular formula C11H8BrNO4S and a molecular weight of 330.16 g/mol. Its IUPAC name is 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid
PubChem CID113432380
Molecular FormulaC11H8BrNO4S
Molecular Weight330.16 g/mol
Exact Mass328.94
IUPAC Name5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(C(=O)NCc2sccc2Br)c1
InChIInChI=1S/C11H8BrNO4S/c12-7-1-2-18-9(7)4-13-10(14)8-3-6(5-17-8)11(15)16/h1-3,5H,4H2,(H,13,14)(H,15,16)
InChIKeyLHGBDXNGINOLAE-UHFFFAOYSA-N
XLogP2.73
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-1-benzofuran-2-carboxamide
CID 78985913
5-[(3-bromothiophen-2-yl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 78925537
N-[(3-bromothiophen-2-yl)methyl]-1,3-dihydro-2-benzofuran-5-carboxamide
CID 49164156
3-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 113460610
N-[(3-bromothiophen-2-yl)methyl]thiophene-2-carboxamide
CID 78985953
N-[(3-bromothiophen-2-yl)methyl]-3-hydroxy-4-iodobenzamide
CID 113434715
N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 115598108
5-[(4,5-dimethyl-1,3-thiazol-2-yl)methylcarbamoyl]furan-3-carboxylic acid
CID 120550524
N-[(3-bromothiophen-2-yl)methyl]-3-ethylthiophene-2-carboxamide
CID 78985898
N-[(3-bromothiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 78986080
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-fluorobenzamide
CID 78986020
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-iodobenzamide
CID 114033134

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid (CID 113432380) is 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid is O=C(O)c1coc(C(=O)NCc2sccc2Br)c1.
What is the InChIKey of 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid?
The InChIKey is LHGBDXNGINOLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4S/c12-7-1-2-18-9(7)4-13-10(14)8-3-6(5-17-8)11(15)16/h1-3,5H,4H2,(H,13,14)(H,15,16).
What are the key properties of 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid?
5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid has a molecular weight of 330.16 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromothiophen-2-yl)methylcarbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 113432380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).