1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone

C22H23N3OS — CID 1442646

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
SMILESCCCc1nc(SCC(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIInChI=1S/C22H23N3OS/c1-2-7-20-23-19-11-6-5-10-18(19)22(24-20)27-15-21(26)25-13-12-16-8-3-4-9-17(16)14-25/h3-6,8-11H,2,7,12-15H2,1H3
InChIKeyFIIBZXMENRGGGM-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.26
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone (PubChem CID 1442646) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
PubChem CID1442646
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone
SMILESCCCc1nc(SCC(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIInChI=1S/C22H23N3OS/c1-2-7-20-23-19-11-6-5-10-18(19)22(24-20)27-15-21(26)25-13-12-16-8-3-4-9-17(16)14-25/h3-6,8-11H,2,7,12-15H2,1H3
InChIKeyFIIBZXMENRGGGM-UHFFFAOYSA-N
XLogP4.26
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-(3-methylbutyl)quinazolin-4-one
CID 42205065
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 2099144
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
2-[(5-tert-butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3227437
2-(2-benzylquinazolin-4-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 3221470
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 17438795
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylimidazo[4,5-b]pyridin-2-yl)sulfanylethanone
CID 43812795
N-(4-morpholin-4-ylphenyl)-2-(2-propylquinazolin-4-yl)sulfanylacetamide
CID 1442655
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
CID 3173725
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone (CID 1442646) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone is CCCc1nc(SCC(=O)N2CCc3ccccc3C2)c2ccccc2n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone?
The InChIKey is FIIBZXMENRGGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-2-7-20-23-19-11-6-5-10-18(19)22(24-20)27-15-21(26)25-13-12-16-8-3-4-9-17(16)14-25/h3-6,8-11H,2,7,12-15H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone has a molecular weight of 377.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-propylquinazolin-4-yl)sulfanylethanone is sourced from PubChem (CID 1442646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).