2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C15H15N3O2S — CID 1166770

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C15H15N3O2S/c19-13-5-7-16-15(17-13)21-10-14(20)18-8-6-11-3-1-2-4-12(11)9-18/h1-5,7H,6,8-10H2,(H,16,17,19)
InChIKeySMXUDIJMNQCSNF-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.45
Rot. Bonds3

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 1166770) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID1166770
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nccc(=O)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C15H15N3O2S/c19-13-5-7-16-15(17-13)21-10-14(20)18-8-6-11-3-1-2-4-12(11)9-18/h1-5,7H,6,8-10H2,(H,16,17,19)
InChIKeySMXUDIJMNQCSNF-UHFFFAOYSA-N
XLogP1.45
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 1166770) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nccc(=O)[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is SMXUDIJMNQCSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c19-13-5-7-16-15(17-13)21-10-14(20)18-8-6-11-3-1-2-4-12(11)9-18/h1-5,7H,6,8-10H2,(H,16,17,19).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 301.37 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 1166770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).