(3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one

C15H13NOS — CID 164681567

IUPAC(3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1N[C@@H](/C=C/c2cccs2)Cc2ccccc21
InChIInChI=1S/C15H13NOS/c17-15-14-6-2-1-4-11(14)10-12(16-15)7-8-13-5-3-9-18-13/h1-9,12H,10H2,(H,16,17)/b8-7+/t12-/m0/s1
InChIKeyWUVYPWKKBVUGBW-GUOLPTJISA-N
MW255.34 g/mol
LogP3.12
Rot. Bonds2

About (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one

(3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 164681567) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name(3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID164681567
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Name(3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1N[C@@H](/C=C/c2cccs2)Cc2ccccc21
InChIInChI=1S/C15H13NOS/c17-15-14-6-2-1-4-11(14)10-12(16-15)7-8-13-5-3-9-18-13/h1-9,12H,10H2,(H,16,17)/b8-7+/t12-/m0/s1
InChIKeyWUVYPWKKBVUGBW-GUOLPTJISA-N
XLogP3.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 164681567) is (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C1N[C@@H](/C=C/c2cccs2)Cc2ccccc21.
What is the InChIKey of (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is WUVYPWKKBVUGBW-GUOLPTJISA-N. The full InChI is InChI=1S/C15H13NOS/c17-15-14-6-2-1-4-11(14)10-12(16-15)7-8-13-5-3-9-18-13/h1-9,12H,10H2,(H,16,17)/b8-7+/t12-/m0/s1.
What are the key properties of (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one?
(3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 255.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-2-thiophen-2-ylethenyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 164681567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).