3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

C23H23N3O2S2 — CID 46531309

IUPAC3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCc1nc(CSc2nc3ccccc3c(=O)n2Cc2ccc(OC)cc2)cs1
InChIInChI=1S/C23H23N3O2S2/c1-3-6-21-24-17(14-29-21)15-30-23-25-20-8-5-4-7-19(20)22(27)26(23)13-16-9-11-18(28-2)12-10-16/h4-5,7-12,14H,3,6,13,15H2,1-2H3
InChIKeyBBJFNYHNRBOXDT-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.15
Rot. Bonds8

About 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one

3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 46531309) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID46531309
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESCCCc1nc(CSc2nc3ccccc3c(=O)n2Cc2ccc(OC)cc2)cs1
InChIInChI=1S/C23H23N3O2S2/c1-3-6-21-24-17(14-29-21)15-30-23-25-20-8-5-4-7-19(20)22(27)26(23)13-16-9-11-18(28-2)12-10-16/h4-5,7-12,14H,3,6,13,15H2,1-2H3
InChIKeyBBJFNYHNRBOXDT-UHFFFAOYSA-N
XLogP5.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 31097218
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2609185
2-(2-ethoxyethylsulfanyl)-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 8634246
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
3-[(4-methoxyphenyl)methyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]quinazolin-4-one
CID 55324754
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
3-[(4-chlorophenyl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2092632
3-[(4-methoxyphenyl)methyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 31057143
2-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-3-(3-methoxyphenyl)quinazolin-4-one
CID 30924867
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18081752
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 46531309) is 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is CCCc1nc(CSc2nc3ccccc3c(=O)n2Cc2ccc(OC)cc2)cs1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is BBJFNYHNRBOXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-3-6-21-24-17(14-29-21)15-30-23-25-20-8-5-4-7-19(20)22(27)26(23)13-16-9-11-18(28-2)12-10-16/h4-5,7-12,14H,3,6,13,15H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one?
3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 437.59 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 46531309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).