3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one

C25H25N3O3S — CID 2104323

IUPAC3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
SMILESCCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H25N3O3S/c1-5-31-19-12-10-18(11-13-19)28-24(30)20-8-6-7-9-22(20)26-25(28)32-15-23(29)21-14-16(2)27(4)17(21)3/h6-14H,5,15H2,1-4H3
InChIKeyYIBFONHWNZOKQE-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.71
Rot. Bonds7

About 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one

3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 2104323) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID2104323
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
SMILESCCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C25H25N3O3S/c1-5-31-19-12-10-18(11-13-19)28-24(30)20-8-6-7-9-22(20)26-25(28)32-15-23(29)21-14-16(2)27(4)17(21)3/h6-14H,5,15H2,1-4H3
InChIKeyYIBFONHWNZOKQE-UHFFFAOYSA-N
XLogP4.71
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
3-(3-chloro-4-fluorophenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3989691
2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 3538467
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-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
3-butyl-2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3946686
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533078
N-(3,5-difluorophenyl)-2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 24570323
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
3-(4-ethoxyphenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 9360913
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323
3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one (CID 2104323) is 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one is CCOc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is YIBFONHWNZOKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-5-31-19-12-10-18(11-13-19)28-24(30)20-8-6-7-9-22(20)26-25(28)32-15-23(29)21-14-16(2)27(4)17(21)3/h6-14H,5,15H2,1-4H3.
What are the key properties of 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one?
3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 447.56 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 2104323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).