2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one

C21H25N3O3S — CID 4794477

IUPAC2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCO)c(C)n1C(C)C
InChIInChI=1S/C21H25N3O3S/c1-13(2)24-14(3)11-17(15(24)4)19(26)12-28-21-22-18-8-6-5-7-16(18)20(27)23(21)9-10-25/h5-8,11,13,25H,9-10,12H2,1-4H3
InChIKeyRORXEAMZAHMZBQ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.36
Rot. Bonds7

About 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one

2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one (PubChem CID 4794477) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one
PubChem CID4794477
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one
SMILESCc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCO)c(C)n1C(C)C
InChIInChI=1S/C21H25N3O3S/c1-13(2)24-14(3)11-17(15(24)4)19(26)12-28-21-22-18-8-6-5-7-16(18)20(27)23(21)9-10-25/h5-8,11,13,25H,9-10,12H2,1-4H3
InChIKeyRORXEAMZAHMZBQ-UHFFFAOYSA-N
XLogP3.36
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 4805168
3-(3-methylbutyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 7713133
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42986120
2-[2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 31130373
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323
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
3-[3-(dimethylamino)propyl]-2-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 7582630
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2120265
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-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(3-methoxypropyl)quinazolin-4-one
CID 16512342
3-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]quinazolin-4-one
CID 4809023
3-benzyl-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 4214664

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one (CID 4794477) is 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one is Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCO)c(C)n1C(C)C.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one?
The InChIKey is RORXEAMZAHMZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13(2)24-14(3)11-17(15(24)4)19(26)12-28-21-22-18-8-6-5-7-16(18)20(27)23(21)9-10-25/h5-8,11,13,25H,9-10,12H2,1-4H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one?
2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one has a molecular weight of 399.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(2-hydroxyethyl)quinazolin-4-one is sourced from PubChem (CID 4794477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).