2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione

C17H17N3O3S — CID 7748200

IUPAC2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione
SMILESCSc1nc(C)cc(=O)n1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17N3O3S/c1-11-10-14(21)19(17(18-11)24-2)8-5-9-20-15(22)12-6-3-4-7-13(12)16(20)23/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyONYRWWFBVNZNAR-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.96
Rot. Bonds5

About 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione

2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione (PubChem CID 7748200) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione
PubChem CID7748200
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione
SMILESCSc1nc(C)cc(=O)n1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H17N3O3S/c1-11-10-14(21)19(17(18-11)24-2)8-5-9-20-15(22)12-6-3-4-7-13(12)16(20)23/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyONYRWWFBVNZNAR-UHFFFAOYSA-N
XLogP1.96
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4,6,8-trimethyl-2-oxoquinolin-1-yl)propyl]isoindole-1,3-dione
CID 39768357
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[4-(4,8-dimethyl-2-oxoquinolin-1-yl)butyl]isoindole-1,3-dione
CID 39768160
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
2-[3-(2-benzyl-4-methylimidazol-1-yl)propyl]isoindole-1,3-dione
CID 19429377
5-(1,3-dioxoisoindol-2-yl)pentyl-triethylazanium
CID 26723330
3-benzhydryl-6-methyl-2-methylsulfanylpyrimidin-4-one
CID 7748132
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
6-methyl-2-methylsulfanyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidin-4-one
CID 7748227
iridium;2-[3-(5-methylimidazol-1-yl)propyl]isoindole-1,3-dione
CID 145497513
CID 57427465
CID 57427465

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione (CID 7748200) is 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione is CSc1nc(C)cc(=O)n1CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is ONYRWWFBVNZNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11-10-14(21)19(17(18-11)24-2)8-5-9-20-15(22)12-6-3-4-7-13(12)16(20)23/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione?
2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 343.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 7748200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).