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

C14H13NOS — CID 134266789

IUPAC7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)NCC3)s1
InChIInChI=1S/C14H13NOS/c1-9-2-5-13(17-9)11-4-3-10-6-7-15-14(16)12(10)8-11/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyIFXRCLXRNAHKKL-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.01
Rot. Bonds1

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

7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 134266789) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID134266789
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)NCC3)s1
InChIInChI=1S/C14H13NOS/c1-9-2-5-13(17-9)11-4-3-10-6-7-15-14(16)12(10)8-11/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKeyIFXRCLXRNAHKKL-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one (CID 134266789) is 7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one is Cc1ccc(-c2ccc3c(c2)C(=O)NCC3)s1.
What is the InChIKey of 7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is IFXRCLXRNAHKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-9-2-5-13(17-9)11-4-3-10-6-7-15-14(16)12(10)8-11/h2-5,8H,6-7H2,1H3,(H,15,16).
What are the key properties of 7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one?
7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 243.33 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methylthiophen-2-yl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 134266789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).