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

C20H18N4O2S — CID 2608014

IUPAC1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1
InChIInChI=1S/C20H18N4O2S/c1-12-8-16(14(3)24(12)19-9-13(2)26-23-19)18(25)10-27-20-15-6-4-5-7-17(15)21-11-22-20/h4-9,11H,10H2,1-3H3
InChIKeyUMRPWSIANLRIQU-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.31
Rot. Bonds5

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

1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone (PubChem CID 2608014) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone
PubChem CID2608014
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1
InChIInChI=1S/C20H18N4O2S/c1-12-8-16(14(3)24(12)19-9-13(2)26-23-19)18(25)10-27-20-15-6-4-5-7-17(15)21-11-22-20/h4-9,11H,10H2,1-3H3
InChIKeyUMRPWSIANLRIQU-UHFFFAOYSA-N
XLogP4.31
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone with MolForge

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Related Compounds

1-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-pyridin-2-ylsulfanylethanone
CID 16329603
2-[2-(2-Cyclopentyl-ethyl)-quinazolin-4-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 651643
N-(5-Methyl-isoxazol-3-yl)-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide
CID 653552
N-(5-methyl-3-isoxazolyl)-2-[(2-propan-2-yl-4-quinazolinyl)thio]acetamide
CID 1442803
N-(5-methyl-1,2-oxazol-3-yl)-2-quinazolin-4-ylsulfanylacetamide
CID 2607885
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-quinazolin-4-ylsulfanylethanone
CID 2608012
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145858
2-(2-Cyclohexyl-quinazolin-4-ylsulfanyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
CID 649052
Acetamide,2-[[2-(tert-butyl)-4-quinazolinyl]thio]-N-(5-methyl-3-isoxazolyl)-
CID 1442423
3,5-Dimethyl-4-(quinazolin-4-ylsulfanylmethyl)-1,2-oxazole
CID 2410091
N-(5-methyl-3-isoxazolyl)-2-[(2-thiophen-2-yl-4-quinazolinyl)thio]propanamide
CID 16332572
1-[1-(3-Methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone
CID 8895602

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-quinazolin-4-ylsulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone (CID 2608014) is 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone is Cc1cc(-n2c(C)cc(C(=O)CSc3ncnc4ccccc34)c2C)no1.
What is the InChIKey of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone?
The InChIKey is UMRPWSIANLRIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-12-8-16(14(3)24(12)19-9-13(2)26-23-19)18(25)10-27-20-15-6-4-5-7-17(15)21-11-22-20/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone?
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-quinazolin-4-ylsulfanylethanone has a molecular weight of 378.46 g/mol, XLogP of 4.31, 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-quinazolin-4-ylsulfanylethanone is sourced from PubChem (CID 2608014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).