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

C22H23N3O3S — CID 2416530

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O3S/c1-28-13-12-25-21(27)18-8-4-5-9-19(18)23-22(25)29-15-20(26)24-11-10-16-6-2-3-7-17(16)14-24/h2-9H,10-15H2,1H3
InChIKeyJMOILSTZVYPQNC-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.72
Rot. Bonds6

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 2416530) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID2416530
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O
InChIInChI=1S/C22H23N3O3S/c1-28-13-12-25-21(27)18-8-4-5-9-19(18)23-22(25)29-15-20(26)24-11-10-16-6-2-3-7-17(16)14-24/h2-9H,10-15H2,1H3
InChIKeyJMOILSTZVYPQNC-UHFFFAOYSA-N
XLogP2.72
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Bis-quinazolinone 5
CID 145996538
Ethyl 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2959700
3-Cyclohexyl-2-methylsulfanylquinazolin-4-one
CID 866369
3-Methyl-2-[(2-methylbenzyl)sulfanyl]-4(3H)-quinazolinone
CID 17020007
Ethyl 2-[3-(cyclopentylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 791485
Ethyl 2-[3-(2-methylpropyl)-4-oxo-3-hydroquinazolin-2-ylthio]acetate
CID 856662
2-methyl-3-[3-(morpholin-4-yl)propyl]quinazolin-4(3H)-one
CID 1977430
N-(cyclohexylcarbamoyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2084944
2-[2-(Azetidin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2456205
3-Methyl-2-((4-methylbenzyl)thio)quinazolin-4(3H)-one
CID 2535450
2-[(3-cyclohexyl-4-oxo-3,4-dihydro-2-quinazolinyl)thio]-N-methylacetamide
CID 2994561
3-(2-Methoxy-ethyl)-2-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-3H-quinazolin-4-one
CID 3149114

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one (CID 2416530) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(SCC(=O)N2CCc3ccccc3C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is JMOILSTZVYPQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-28-13-12-25-21(27)18-8-4-5-9-19(18)23-22(25)29-15-20(26)24-11-10-16-6-2-3-7-17(16)14-24/h2-9H,10-15H2,1H3.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 409.51 g/mol, XLogP of 2.72, 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-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 2416530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).