3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

C15H16N2O3S — CID 63003959

IUPAC3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C1CCN(Cc2c(C(=O)O)sc3ccccc23)CCN1
InChIInChI=1S/C15H16N2O3S/c18-13-5-7-17(8-6-16-13)9-11-10-3-1-2-4-12(10)21-14(11)15(19)20/h1-4H,5-9H2,(H,16,18)(H,19,20)
InChIKeyZQCRFJIHVNWGDA-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.92
Rot. Bonds3

About 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid

3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 63003959) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
PubChem CID63003959
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C1CCN(Cc2c(C(=O)O)sc3ccccc23)CCN1
InChIInChI=1S/C15H16N2O3S/c18-13-5-7-17(8-6-16-13)9-11-10-3-1-2-4-12(10)21-14(11)15(19)20/h1-4H,5-9H2,(H,16,18)(H,19,20)
InChIKeyZQCRFJIHVNWGDA-UHFFFAOYSA-N
XLogP1.92
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071
3-(1,4-diazepan-1-ylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63578019
3-[(3-aminopiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 61403458
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 114679074
1-phenacyl-1,4-diazepan-5-one
CID 63004139
4-[(3-chloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 17401649
3-(morpholin-4-ylmethyl)-1-benzothiophene-2-carbohydrazide
CID 63570479
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
3-[(3-methylmorpholin-4-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43542327
3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364863
3-(2-morpholin-4-ylethyl)-1-benzothiophene-2-carboxylic acid
CID 82364898
1-(1-benzothiophene-3-carbonyl)-1,4-diazepan-5-one
CID 55153408

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid (CID 63003959) is 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is O=C1CCN(Cc2c(C(=O)O)sc3ccccc23)CCN1.
What is the InChIKey of 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is ZQCRFJIHVNWGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-13-5-7-17(8-6-16-13)9-11-10-3-1-2-4-12(10)21-14(11)15(19)20/h1-4H,5-9H2,(H,16,18)(H,19,20).
What are the key properties of 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid?
3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-1,4-diazepan-1-yl)methyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 63003959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).