2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one

C23H29N3O3S — CID 42986120

IUPAC2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c1C
InChIInChI=1S/C23H29N3O3S/c1-14(2)25-22(28)18-9-7-8-10-20(18)24-23(25)30-13-21(27)19-11-15(3)26(17(19)5)16(4)12-29-6/h7-11,14,16H,12-13H2,1-6H3
InChIKeyQDZGWVABWCUHBP-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.58
Rot. Bonds8

About 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one

2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one (PubChem CID 42986120) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
PubChem CID42986120
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c1C
InChIInChI=1S/C23H29N3O3S/c1-14(2)25-22(28)18-9-7-8-10-20(18)24-23(25)30-13-21(27)19-11-15(3)26(17(19)5)16(4)12-29-6/h7-11,14,16H,12-13H2,1-6H3
InChIKeyQDZGWVABWCUHBP-UHFFFAOYSA-N
XLogP4.58
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.58
H-Bond Donors ≤ 50
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-(2-hydroxyethyl)quinazolin-4-one
CID 4794477
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylthieno[3,2-d]pyrimidin-4-one
CID 46660874
3-(1-methoxypropan-2-yl)-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 3941274
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40510851
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2096675
2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 2432141
3-butan-2-yl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3620625
2-[[5-(2-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4819807
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7600490
2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 4805168
N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2521772

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The IUPAC name of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one (CID 42986120) is 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The canonical SMILES for 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one is COCC(C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C(C)C)c1C.
What is the InChIKey of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
The InChIKey is QDZGWVABWCUHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-14(2)25-22(28)18-9-7-8-10-20(18)24-23(25)30-13-21(27)19-11-15(3)26(17(19)5)16(4)12-29-6/h7-11,14,16H,12-13H2,1-6H3.
What are the key properties of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one?
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one has a molecular weight of 427.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 42986120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).