2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one

C24H23N3O3S — CID 3538467

IUPAC2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)n3C)c2C)cc1
InChIInChI=1S/C24H23N3O3S/c1-15-13-20(16(2)27(15)17-9-11-18(30-4)12-10-17)22(28)14-31-24-25-21-8-6-5-7-19(21)23(29)26(24)3/h5-13H,14H2,1-4H3
InChIKeySKVJKCPRPJPUCP-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.32
Rot. Bonds6

About 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one

2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one (PubChem CID 3538467) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
PubChem CID3538467
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)n3C)c2C)cc1
InChIInChI=1S/C24H23N3O3S/c1-15-13-20(16(2)27(15)17-9-11-18(30-4)12-10-17)22(28)14-31-24-25-21-8-6-5-7-19(21)23(29)26(24)3/h5-13H,14H2,1-4H3
InChIKeySKVJKCPRPJPUCP-UHFFFAOYSA-N
XLogP4.32
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-butyl-2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3946686
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 4317797
3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2104323
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 30475226
3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 4214664
3-(3-ethoxypropyl)-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3646935
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 982831
2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 39417248
2-(2-chlorophenyl)sulfanyl-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4553879
3-(3,4-dimethoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4796928
3-methyl-2-[2-oxo-2-(4-phenoxyphenyl)ethyl]sulfanylquinazolin-4-one
CID 38834210

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The IUPAC name of 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one (CID 3538467) is 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The canonical SMILES for 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is COc1ccc(-n2c(C)cc(C(=O)CSc3nc4ccccc4c(=O)n3C)c2C)cc1.
What is the InChIKey of 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
The InChIKey is SKVJKCPRPJPUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-15-13-20(16(2)27(15)17-9-11-18(30-4)12-10-17)22(28)14-31-24-25-21-8-6-5-7-19(21)23(29)26(24)3/h5-13H,14H2,1-4H3.
What are the key properties of 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one?
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one has a molecular weight of 433.53 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one is sourced from PubChem (CID 3538467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).