1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid

C14H15NO4S — CID 117176241

IUPAC1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C=C(CN1CCCC1)S2(=O)=O
InChIInChI=1S/C14H15NO4S/c16-14(17)10-3-4-13-11(7-10)8-12(20(13,18)19)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2,(H,16,17)
InChIKeyAQSAIJKBXDVLKK-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.61
Rot. Bonds3

About 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid

1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid (PubChem CID 117176241) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid
PubChem CID117176241
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C=C(CN1CCCC1)S2(=O)=O
InChIInChI=1S/C14H15NO4S/c16-14(17)10-3-4-13-11(7-10)8-12(20(13,18)19)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2,(H,16,17)
InChIKeyAQSAIJKBXDVLKK-UHFFFAOYSA-N
XLogP1.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide
CID 117176118
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
1,1-dioxo-2-[(propan-2-ylamino)methyl]-1-benzothiophene-6-carboxylic acid
CID 117179672
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-nitro-4-(pyrrolidin-1-ylmethyl)benzoic acid
CID 21182684
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
3-(piperidin-1-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174366
2-(azepan-1-ylmethyl)-1-methylindole-5-carboxylic acid
CID 117176936
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
CID 117180384
4-chloro-3-[(2-piperidin-1-ylacetyl)amino]benzoic acid
CID 43659203
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
CID 174766301

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid (CID 117176241) is 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid is O=C(O)c1ccc2c(c1)C=C(CN1CCCC1)S2(=O)=O.
What is the InChIKey of 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid?
The InChIKey is AQSAIJKBXDVLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-14(17)10-3-4-13-11(7-10)8-12(20(13,18)19)9-15-5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2,(H,16,17).
What are the key properties of 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid?
1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 117176241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).