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

C23H25N3O3S — CID 15944947

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one
SMILESCOCC(C)n1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O3S/c1-16(14-29-2)26-22(28)19-9-5-6-10-20(19)24-23(26)30-15-21(27)25-12-11-17-7-3-4-8-18(17)13-25/h3-10,16H,11-15H2,1-2H3
InChIKeyZBYNUFLJZXOLOC-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.28
Rot. Bonds6

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one (PubChem CID 15944947) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one
PubChem CID15944947
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one
SMILESCOCC(C)n1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIInChI=1S/C23H25N3O3S/c1-16(14-29-2)26-22(28)19-9-5-6-10-20(19)24-23(26)30-15-21(27)25-12-11-17-7-3-4-8-18(17)13-25/h3-10,16H,11-15H2,1-2H3
InChIKeyZBYNUFLJZXOLOC-UHFFFAOYSA-N
XLogP3.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 42888794
3-[(2S)-1-methoxypropan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2097838
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 42205065
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2700658
N-benzyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2521772
3-(1-methoxypropan-2-yl)-2-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 3941274
N-cyclooctyl-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2700682
3-[[3-(1-methoxypropan-2-yl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5035185
N-[(4-fluorophenyl)methyl]-2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2087998
2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 2432141
2-[(4-chlorophenyl)methylsulfanyl]-3-[(2S)-1-methoxypropan-2-yl]quinazolin-4-one
CID 2521731

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one (CID 15944947) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one is COCC(C)n1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one?
The InChIKey is ZBYNUFLJZXOLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16(14-29-2)26-22(28)19-9-5-6-10-20(19)24-23(26)30-15-21(27)25-12-11-17-7-3-4-8-18(17)13-25/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one has a molecular weight of 423.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one is sourced from PubChem (CID 15944947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).