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

C16H17N3O2S — CID 135449721

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C16H17N3O2S/c1-11-8-14(20)18-16(17-11)22-10-15(21)19-7-6-12-4-2-3-5-13(12)9-19/h2-5,8H,6-7,9-10H2,1H3,(H,17,18,20)
InChIKeyLQNRYGGWUIIUPI-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.76
Rot. Bonds3

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135449721) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135449721
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C16H17N3O2S/c1-11-8-14(20)18-16(17-11)22-10-15(21)19-7-6-12-4-2-3-5-13(12)9-19/h2-5,8H,6-7,9-10H2,1H3,(H,17,18,20)
InChIKeyLQNRYGGWUIIUPI-UHFFFAOYSA-N
XLogP1.76
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.76
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-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135449721) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is LQNRYGGWUIIUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11-8-14(20)18-16(17-11)22-10-15(21)19-7-6-12-4-2-3-5-13(12)9-19/h2-5,8H,6-7,9-10H2,1H3,(H,17,18,20).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 315.40 g/mol, XLogP of 1.76, 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-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135449721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).