3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one

C25H24N2O2S — CID 7253272

IUPAC3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H24N2O2S/c1-17(2)19-10-8-18(9-11-19)16-30-25-26-23-7-5-4-6-22(23)24(28)27(25)20-12-14-21(29-3)15-13-20/h4-15,17H,16H2,1-3H3
InChIKeyRUVUCZZEDGGJBX-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.81
Rot. Bonds6

About 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one

3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one (PubChem CID 7253272) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
PubChem CID7253272
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one
SMILESCOc1ccc(-n2c(SCc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H24N2O2S/c1-17(2)19-10-8-18(9-11-19)16-30-25-26-23-7-5-4-6-22(23)24(28)27(25)20-12-14-21(29-3)15-13-20/h4-15,17H,16H2,1-3H3
InChIKeyRUVUCZZEDGGJBX-UHFFFAOYSA-N
XLogP5.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134146044
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-benzylsulfanyl-3-(4-methoxyphenyl)-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46362072
3-(4-chlorophenyl)-6,7-dimethoxy-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134139321
3-(4-methoxyphenyl)-2-methylsulfanylquinazolin-4-one
CID 659793
2-[(4-tert-butylphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 3427684
3-(3,5-dimethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 51365311
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)acetamide
CID 23987441

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one (CID 7253272) is 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one is COc1ccc(-n2c(SCc3ccc(C(C)C)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one?
The InChIKey is RUVUCZZEDGGJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17(2)19-10-8-18(9-11-19)16-30-25-26-23-7-5-4-6-22(23)24(28)27(25)20-12-14-21(29-3)15-13-20/h4-15,17H,16H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one?
3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one has a molecular weight of 416.55 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 7253272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).