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

C19H20N3O2S2+ — CID 78578303

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one
SMILESCc1cc2c(=O)n(C)c(SCC(=O)N3CCc4ccccc4C3)[nH+]c2s1
InChIInChI=1S/C19H19N3O2S2/c1-12-9-15-17(26-12)20-19(21(2)18(15)24)25-11-16(23)22-8-7-13-5-3-4-6-14(13)10-22/h3-6,9H,7-8,10-11H2,1-2H3/p+1
InChIKeyKYKVLDMEUNNKME-UHFFFAOYSA-O
MW386.52 g/mol
LogP2.40
Rot. Bonds3

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one (PubChem CID 78578303) has the molecular formula C19H20N3O2S2+ and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one
PubChem CID78578303
Molecular FormulaC19H20N3O2S2+
Molecular Weight386.52 g/mol
Exact Mass386.10
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one
SMILESCc1cc2c(=O)n(C)c(SCC(=O)N3CCc4ccccc4C3)[nH+]c2s1
InChIInChI=1S/C19H19N3O2S2/c1-12-9-15-17(26-12)20-19(21(2)18(15)24)25-11-16(23)22-8-7-13-5-3-4-6-14(13)10-22/h3-6,9H,7-8,10-11H2,1-2H3/p+1
InChIKeyKYKVLDMEUNNKME-UHFFFAOYSA-O
XLogP2.40
TPSA56.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one (CID 78578303) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one is Cc1cc2c(=O)n(C)c(SCC(=O)N3CCc4ccccc4C3)[nH+]c2s1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one?
The InChIKey is KYKVLDMEUNNKME-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19N3O2S2/c1-12-9-15-17(26-12)20-19(21(2)18(15)24)25-11-16(23)22-8-7-13-5-3-4-6-14(13)10-22/h3-6,9H,7-8,10-11H2,1-2H3/p+1.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one has a molecular weight of 386.52 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-1-ium-4-one is sourced from PubChem (CID 78578303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).