5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid

C13H9NO5S — CID 43414348

IUPAC5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H9NO5S/c15-12(10-3-4-11(20-10)13(16)17)14-7-1-2-8-9(5-7)19-6-18-8/h1-5H,6H2,(H,14,15)(H,16,17)
InChIKeyYXWKWQDQSSCRIX-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.43
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid

5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid (PubChem CID 43414348) has the molecular formula C13H9NO5S and a molecular weight of 291.28 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
PubChem CID43414348
Molecular FormulaC13H9NO5S
Molecular Weight291.28 g/mol
Exact Mass291.02
IUPAC Name5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C13H9NO5S/c15-12(10-3-4-11(20-10)13(16)17)14-7-1-2-8-9(5-7)19-6-18-8/h1-5H,6H2,(H,14,15)(H,16,17)
InChIKeyYXWKWQDQSSCRIX-UHFFFAOYSA-N
XLogP2.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-ethylthiophene-2-carboxamide
CID 47114542
N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide
CID 26718880
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110863143
N-(1,3-benzodioxol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2582289
5-(1,3-benzodioxol-5-ylcarbamoyl)furan-3-carboxylic acid
CID 104606905
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-propan-2-ylpyrrolidin-2-yl]thiophene-2-carboxamide
CID 30937298
5-(phenylcarbamoyl)thiophene-2-carboxylic acid
CID 43414375
N-(1,3-benzodioxol-5-yl)-3,5-dibromobenzamide
CID 107980044
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
N-(1,3-benzodioxol-5-yl)-2,4,6-trimethylbenzamide
CID 112759099
N-(1,3-benzodioxol-5-yl)-1,3-oxazole-5-carboxamide
CID 96596349
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid (CID 43414348) is 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid?
The InChIKey is YXWKWQDQSSCRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5S/c15-12(10-3-4-11(20-10)13(16)17)14-7-1-2-8-9(5-7)19-6-18-8/h1-5H,6H2,(H,14,15)(H,16,17).
What are the key properties of 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid?
5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylcarbamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 43414348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).