2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one

C20H18N4O4S — CID 644724

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one
SMILESCOc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3C)o2)cc1OC
InChIInChI=1S/C20H18N4O4S/c1-24-19(25)13-6-4-5-7-14(13)21-20(24)29-11-17-22-23-18(28-17)12-8-9-15(26-2)16(10-12)27-3/h4-10H,11H2,1-3H3
InChIKeyVDGKSLSMNIPNLD-UHFFFAOYSA-N
MW410.46 g/mol
LogP3.29
Rot. Bonds6

About 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one (PubChem CID 644724) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one
PubChem CID644724
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one
SMILESCOc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3C)o2)cc1OC
InChIInChI=1S/C20H18N4O4S/c1-24-19(25)13-6-4-5-7-14(13)21-20(24)29-11-17-22-23-18(28-17)12-8-9-15(26-2)16(10-12)27-3/h4-10H,11H2,1-3H3
InChIKeyVDGKSLSMNIPNLD-UHFFFAOYSA-N
XLogP3.29
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one (CID 644724) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one is COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3C)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one?
The InChIKey is VDGKSLSMNIPNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-24-19(25)13-6-4-5-7-14(13)21-20(24)29-11-17-22-23-18(28-17)12-8-9-15(26-2)16(10-12)27-3/h4-10H,11H2,1-3H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one has a molecular weight of 410.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 644724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).