3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one

C14H17NOS — CID 116596251

IUPAC3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one
SMILESCCC(CN)CC(=O)c1cccc2ccsc12
InChIInChI=1S/C14H17NOS/c1-2-10(9-15)8-13(16)12-5-3-4-11-6-7-17-14(11)12/h3-7,10H,2,8-9,15H2,1H3
InChIKeyYCTLJEZYCSERLJ-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.46
Rot. Bonds5

About 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one

3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one (PubChem CID 116596251) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one
PubChem CID116596251
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one
SMILESCCC(CN)CC(=O)c1cccc2ccsc12
InChIInChI=1S/C14H17NOS/c1-2-10(9-15)8-13(16)12-5-3-4-11-6-7-17-14(11)12/h3-7,10H,2,8-9,15H2,1H3
InChIKeyYCTLJEZYCSERLJ-UHFFFAOYSA-N
XLogP3.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one (CID 116596251) is 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one is CCC(CN)CC(=O)c1cccc2ccsc12.
What is the InChIKey of 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one?
The InChIKey is YCTLJEZYCSERLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-2-10(9-15)8-13(16)12-5-3-4-11-6-7-17-14(11)12/h3-7,10H,2,8-9,15H2,1H3.
What are the key properties of 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one?
3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one has a molecular weight of 247.36 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(1-benzothiophen-7-yl)pentan-1-one is sourced from PubChem (CID 116596251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).