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

C20H23N3O3S — CID 135415378

IUPAC2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C20H23N3O3S/c1-12-9-16(14(3)23(12)13(2)10-26-4)18(24)11-27-20-21-17-8-6-5-7-15(17)19(25)22-20/h5-9,13H,10-11H2,1-4H3,(H,21,22,25)
InChIKeyXOWVLVHJQIUMGC-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.52
Rot. Bonds7

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

2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (PubChem CID 135415378) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
PubChem CID135415378
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C20H23N3O3S/c1-12-9-16(14(3)23(12)13(2)10-26-4)18(24)11-27-20-21-17-8-6-5-7-15(17)19(25)22-20/h5-9,13H,10-11H2,1-4H3,(H,21,22,25)
InChIKeyXOWVLVHJQIUMGC-UHFFFAOYSA-N
XLogP3.52
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 4363933
N-[4-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]phenyl]acetamide
CID 2080432
3-(2-Methoxyethyl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 2081424
2-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-3-(3-morpholin-4-ylpropyl)quinazolin-4-one
CID 2109573
2-{[4-oxo-3-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazolin-2-yl]thio}-N-(pyridin-3-ylmethyl)butanamide
CID 3239265
3-(1-Methoxypropan-2-yl)-2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylquinazolin-4-one
CID 3919206
N-[2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
CID 4555418
N-[4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
CID 4876177
4-amino-2-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135401246
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-quinazolin-4-one
CID 135414709
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3H-quinazolin-4-one
CID 135415390
2-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1H-quinazolin-4-one
CID 135415456

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one (CID 135415378) is 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one is COCC(C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c1C.
What is the InChIKey of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
The InChIKey is XOWVLVHJQIUMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-12-9-16(14(3)23(12)13(2)10-26-4)18(24)11-27-20-21-17-8-6-5-7-15(17)19(25)22-20/h5-9,13H,10-11H2,1-4H3,(H,21,22,25).
What are the key properties of 2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one?
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3H-quinazolin-4-one has a molecular weight of 385.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-3H-quinazolin-4-one is sourced from PubChem (CID 135415378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).