1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C19H16N4O4S — CID 4208377

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2[N+](=O)[O-])o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16N4O4S/c24-17(22-10-9-13-5-1-2-6-14(13)11-22)12-28-19-21-20-18(27-19)15-7-3-4-8-16(15)23(25)26/h1-8H,9-12H2
InChIKeyRQVCTOGIRAXJEX-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.32
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4208377) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID4208377
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2[N+](=O)[O-])o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16N4O4S/c24-17(22-10-9-13-5-1-2-6-14(13)11-22)12-28-19-21-20-18(27-19)15-7-3-4-8-16(15)23(25)26/h1-8H,9-12H2
InChIKeyRQVCTOGIRAXJEX-UHFFFAOYSA-N
XLogP3.32
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4313875
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 861921
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4022506
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 2593078
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 47018115
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4273623
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55503060
N-(3,4-dibromophenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5030553
N-(5-chloro-2-pyridinyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4253798
N-(4-ethoxyphenyl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4645196
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 17427664
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5125719

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 4208377) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2[N+](=O)[O-])o1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is RQVCTOGIRAXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c24-17(22-10-9-13-5-1-2-6-14(13)11-22)12-28-19-21-20-18(27-19)15-7-3-4-8-16(15)23(25)26/h1-8H,9-12H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 396.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4208377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).