2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione

C18H17N5O3S — CID 164804714

IUPAC2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
SMILESCn1c(=S)c2c(ncn2CCCN2C(=O)c3ccccc3C2=O)n(C)c1=O
InChIInChI=1S/C18H17N5O3S/c1-20-14-13(17(27)21(2)18(20)26)22(10-19-14)8-5-9-23-15(24)11-6-3-4-7-12(11)16(23)25/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyPEYPJGWZKVXOKF-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.49
Rot. Bonds4

About 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione

2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione (PubChem CID 164804714) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
PubChem CID164804714
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
SMILESCn1c(=S)c2c(ncn2CCCN2C(=O)c3ccccc3C2=O)n(C)c1=O
InChIInChI=1S/C18H17N5O3S/c1-20-14-13(17(27)21(2)18(20)26)22(10-19-14)8-5-9-23-15(24)11-6-3-4-7-12(11)16(23)25/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyPEYPJGWZKVXOKF-UHFFFAOYSA-N
XLogP1.49
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
2-[3-(4,5-dichloroimidazol-1-yl)propyl]isoindole-1,3-dione
CID 2779187
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
CID 10353992
2-(3-imidazo[4,5-c]quinolin-1-ylpropyl)isoindole-1,3-dione
CID 90160720
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
2-[4-(6-methylpurin-9-yl)butyl]isoindole-1,3-dione
CID 11530108
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
iridium;2-[3-(5-methylimidazol-1-yl)propyl]isoindole-1,3-dione
CID 145497513
7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155185551
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1-(3-bromophenyl)sulfonyl-3-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]urea
CID 164804738

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione (CID 164804714) is 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione is Cn1c(=S)c2c(ncn2CCCN2C(=O)c3ccccc3C2=O)n(C)c1=O.
What is the InChIKey of 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione?
The InChIKey is PEYPJGWZKVXOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-20-14-13(17(27)21(2)18(20)26)22(10-19-14)8-5-9-23-15(24)11-6-3-4-7-12(11)16(23)25/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione?
2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione has a molecular weight of 383.43 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 164804714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).