3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one

C24H27N3O2S — CID 42968914

IUPAC3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCCCCn1c(SC(C)C(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIInChI=1S/C24H27N3O2S/c1-3-4-14-27-23(29)20-11-7-8-12-21(20)25-24(27)30-17(2)22(28)26-15-13-18-9-5-6-10-19(18)16-26/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyXXKXKTJFTYAHFI-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.26
Rot. Bonds6

About 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one

3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 42968914) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
PubChem CID42968914
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESCCCCn1c(SC(C)C(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIInChI=1S/C24H27N3O2S/c1-3-4-14-27-23(29)20-11-7-8-12-21(20)25-24(27)30-17(2)22(28)26-15-13-18-9-5-6-10-19(18)16-26/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyXXKXKTJFTYAHFI-UHFFFAOYSA-N
XLogP4.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

3-cyclopropyl-2-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 8980553
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 42205065
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 7856781
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-phenylpropanamide
CID 9329574
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542
2-[(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 25487362
methyl 3-[4-oxo-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazolin-3-yl]propanoate
CID 7644757
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(phenylcarbamoyl)propanamide
CID 46668535
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-phenylphthalazin-1-yl)sulfanylpropan-1-one
CID 41157144
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-cyclohexyl-N-methylpropanamide
CID 55317625
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11939252
methyl 3-butyl-4-oxo-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylquinazoline-7-carboxylate
CID 7737949

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one (CID 42968914) is 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one is CCCCn1c(SC(C)C(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O.
What is the InChIKey of 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is XXKXKTJFTYAHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-3-4-14-27-23(29)20-11-7-8-12-21(20)25-24(27)30-17(2)22(28)26-15-13-18-9-5-6-10-19(18)16-26/h5-12,17H,3-4,13-16H2,1-2H3.
What are the key properties of 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 421.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 42968914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).