3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine

C15H23NO2S — CID 65020310

IUPAC3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine
SMILESCCCCC(N)(CC)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H23NO2S/c1-3-5-10-15(16,4-2)13-11-19(17,18)14-9-7-6-8-12(13)14/h6-9,13H,3-5,10-11,16H2,1-2H3
InChIKeyOCXWQFDJCDWJCX-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.86
Rot. Bonds5

About 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine

3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine (PubChem CID 65020310) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine
PubChem CID65020310
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine
SMILESCCCCC(N)(CC)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H23NO2S/c1-3-5-10-15(16,4-2)13-11-19(17,18)14-9-7-6-8-12(13)14/h6-9,13H,3-5,10-11,16H2,1-2H3
InChIKeyOCXWQFDJCDWJCX-UHFFFAOYSA-N
XLogP2.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine (CID 65020310) is 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine is CCCCC(N)(CC)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine?
The InChIKey is OCXWQFDJCDWJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-3-5-10-15(16,4-2)13-11-19(17,18)14-9-7-6-8-12(13)14/h6-9,13H,3-5,10-11,16H2,1-2H3.
What are the key properties of 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine?
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine has a molecular weight of 281.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)heptan-3-amine is sourced from PubChem (CID 65020310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).