1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone

C21H20N4O2S — CID 7145864

IUPAC1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c2ccccc2n1
InChIInChI=1S/C21H20N4O2S/c1-12-9-17(14(3)25(12)20-10-13(2)27-24-20)19(26)11-28-21-16-7-5-6-8-18(16)22-15(4)23-21/h5-10H,11H2,1-4H3
InChIKeyMDFCQEJIXITLFV-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.62
Rot. Bonds5

About 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone (PubChem CID 7145864) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
PubChem CID7145864
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c2ccccc2n1
InChIInChI=1S/C21H20N4O2S/c1-12-9-17(14(3)25(12)20-10-13(2)27-24-20)19(26)11-28-21-16-7-5-6-8-18(16)22-15(4)23-21/h5-10H,11H2,1-4H3
InChIKeyMDFCQEJIXITLFV-UHFFFAOYSA-N
XLogP4.62
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3,5-dimethylphenyl)quinazolin-4-one
CID 2457897
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 17423595
3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-2-methylquinazolin-4-one
CID 17484896
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 2472039
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825327
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 2672240
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4,6-dimethylpyridine-3-carboxamide
CID 9362243
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55517683
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7546229
1-(2,5-dichlorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7996691
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7418327
1-(2,4-dichlorophenyl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145374

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone (CID 7145864) is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone is Cc1nc(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)c2ccccc2n1.
What is the InChIKey of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?
The InChIKey is MDFCQEJIXITLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-12-9-17(14(3)25(12)20-10-13(2)27-24-20)19(26)11-28-21-16-7-5-6-8-18(16)22-15(4)23-21/h5-10H,11H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone?
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone has a molecular weight of 392.48 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 7145864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).