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

C25H21N3O2S — CID 1281095

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H21N3O2S/c29-23(27-15-14-18-8-4-5-9-19(18)16-27)17-31-25-26-22-13-7-6-12-21(22)24(30)28(25)20-10-2-1-3-11-20/h1-13H,14-17H2
InChIKeyIILKGOLIBHQGOP-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.06
Rot. Bonds4

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 1281095) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID1281095
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H21N3O2S/c29-23(27-15-14-18-8-4-5-9-19(18)16-27)17-31-25-26-22-13-7-6-12-21(22)24(30)28(25)20-10-2-1-3-11-20/h1-13H,14-17H2
InChIKeyIILKGOLIBHQGOP-UHFFFAOYSA-N
XLogP4.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one (CID 1281095) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is IILKGOLIBHQGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c29-23(27-15-14-18-8-4-5-9-19(18)16-27)17-31-25-26-22-13-7-6-12-21(22)24(30)28(25)20-10-2-1-3-11-20/h1-13H,14-17H2.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 427.53 g/mol, XLogP of 4.06, 4 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-phenylquinazolin-4-one is sourced from PubChem (CID 1281095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).