7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one

C15H15NOS — CID 123412718

IUPAC7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCc1ccc(-c2ccc3c(c2)C(=O)NCC3)s1
InChIInChI=1S/C15H15NOS/c1-2-12-5-6-14(18-12)11-4-3-10-7-8-16-15(17)13(10)9-11/h3-6,9H,2,7-8H2,1H3,(H,16,17)
InChIKeyMGQYEBVIDIVQKB-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.26
Rot. Bonds2

About 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one

7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 123412718) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID123412718
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Name7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCc1ccc(-c2ccc3c(c2)C(=O)NCC3)s1
InChIInChI=1S/C15H15NOS/c1-2-12-5-6-14(18-12)11-4-3-10-7-8-16-15(17)13(10)9-11/h3-6,9H,2,7-8H2,1H3,(H,16,17)
InChIKeyMGQYEBVIDIVQKB-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one (CID 123412718) is 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one is CCc1ccc(-c2ccc3c(c2)C(=O)NCC3)s1.
What is the InChIKey of 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is MGQYEBVIDIVQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS/c1-2-12-5-6-14(18-12)11-4-3-10-7-8-16-15(17)13(10)9-11/h3-6,9H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 257.36 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-ethylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 123412718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).