3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one

C19H18N4O2S2 — CID 55752579

IUPAC3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESCc1ccc2nc(SCCCc3nc(-c4cccs4)no3)n(C)c(=O)c2c1
InChIInChI=1S/C19H18N4O2S2/c1-12-7-8-14-13(11-12)18(24)23(2)19(20-14)27-10-4-6-16-21-17(22-25-16)15-5-3-9-26-15/h3,5,7-9,11H,4,6,10H2,1-2H3
InChIKeyHIMRTXWEZYCSGI-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.08
Rot. Bonds6

About 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one

3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (PubChem CID 55752579) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
PubChem CID55752579
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
SMILESCc1ccc2nc(SCCCc3nc(-c4cccs4)no3)n(C)c(=O)c2c1
InChIInChI=1S/C19H18N4O2S2/c1-12-7-8-14-13(11-12)18(24)23(2)19(20-14)27-10-4-6-16-21-17(22-25-16)15-5-3-9-26-15/h3,5,7-9,11H,4,6,10H2,1-2H3
InChIKeyHIMRTXWEZYCSGI-UHFFFAOYSA-N
XLogP4.08
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The IUPAC name of 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one (CID 55752579) is 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is Cc1ccc2nc(SCCCc3nc(-c4cccs4)no3)n(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
The InChIKey is HIMRTXWEZYCSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-12-7-8-14-13(11-12)18(24)23(2)19(20-14)27-10-4-6-16-21-17(22-25-16)15-5-3-9-26-15/h3,5,7-9,11H,4,6,10H2,1-2H3.
What are the key properties of 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one?
3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one has a molecular weight of 398.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 55752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).