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

C24H27N3O2S — CID 42205065

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
SMILESCC(C)CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIInChI=1S/C24H27N3O2S/c1-17(2)11-14-27-23(29)20-9-5-6-10-21(20)25-24(27)30-16-22(28)26-13-12-18-7-3-4-8-19(18)15-26/h3-10,17H,11-16H2,1-2H3
InChIKeyULXMJNOFTOOFDD-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.12
Rot. Bonds6

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one (PubChem CID 42205065) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
PubChem CID42205065
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
SMILESCC(C)CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIInChI=1S/C24H27N3O2S/c1-17(2)11-14-27-23(29)20-9-5-6-10-21(20)25-24(27)30-16-22(28)26-13-12-18-7-3-4-8-19(18)15-26/h3-10,17H,11-16H2,1-2H3
InChIKeyULXMJNOFTOOFDD-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(3-methylbutyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 16517277
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-phenylethyl)quinazolin-4-one
CID 42888794
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(1-methoxypropan-2-yl)quinazolin-4-one
CID 15944947
3-(3-methylbutyl)-2-(2-methylprop-2-enylsulfanyl)quinazolin-4-one
CID 112777878
3-butyl-2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42968914
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812795
tert-butyl 2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 55311667
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 99669402
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925071
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 7465822

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one (CID 42205065) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one is CC(C)CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
The InChIKey is ULXMJNOFTOOFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-17(2)11-14-27-23(29)20-9-5-6-10-21(20)25-24(27)30-16-22(28)26-13-12-18-7-3-4-8-19(18)15-26/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one has a molecular weight of 421.57 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-(3-methylbutyl)quinazolin-4-one is sourced from PubChem (CID 42205065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).