2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one

C26H27N3O3S — CID 4854261

IUPAC2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1C
InChIInChI=1S/C26H27N3O3S/c1-17-9-5-8-12-23(17)29-25(31)20-10-6-7-11-22(20)27-26(29)33-16-24(30)21-15-18(2)28(19(21)3)13-14-32-4/h5-12,15H,13-14,16H2,1-4H3
InChIKeyOMFFBRHPADYUGX-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.73
Rot. Bonds8

About 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one

2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one (PubChem CID 4854261) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
PubChem CID4854261
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1C
InChIInChI=1S/C26H27N3O3S/c1-17-9-5-8-12-23(17)29-25(31)20-10-6-7-11-22(20)27-26(29)33-16-24(30)21-15-18(2)28(19(21)3)13-14-32-4/h5-12,15H,13-14,16H2,1-4H3
InChIKeyOMFFBRHPADYUGX-UHFFFAOYSA-N
XLogP4.73
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one with MolForge

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Related Compounds

3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 55323809
3-(2-chlorophenyl)-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3913601
3-[2-[di(propan-2-yl)amino]ethyl]-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 55320778
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588347
7-chloro-3-(2-methoxyethyl)-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2611042
2-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 16512342
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one
CID 41449301
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
3-(2-chlorophenyl)-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2410009
7-chloro-2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 2611191
2-[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 2125145

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one (CID 4854261) is 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one is COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1C.
What is the InChIKey of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one?
The InChIKey is OMFFBRHPADYUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-17-9-5-8-12-23(17)29-25(31)20-10-6-7-11-22(20)27-26(29)33-16-24(30)21-15-18(2)28(19(21)3)13-14-32-4/h5-12,15H,13-14,16H2,1-4H3.
What are the key properties of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one?
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one has a molecular weight of 461.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 4854261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).