2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone

C17H14N2O3S — CID 130450281

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O3S/c20-16(13-5-7-15(8-6-13)19(21)22)17(23)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2
InChIKeyMSMQZKINAAVSEK-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.16
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone (PubChem CID 130450281) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone
PubChem CID130450281
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone
SMILESO=C(C(=S)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14N2O3S/c20-16(13-5-7-15(8-6-13)19(21)22)17(23)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2
InChIKeyMSMQZKINAAVSEK-UHFFFAOYSA-N
XLogP3.16
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 27659581
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 27173385
3,4-dihydro-1H-isoquinolin-2-yl-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 1423796
3,4-dihydro-1H-isoquinolin-2-yl-(5-nitro-1-benzothiophen-2-yl)methanone
CID 5006569
[(3S)-2-(4-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 51930104
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-nitrophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4871852
N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108513495
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide
CID 108513312
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone (CID 130450281) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone is O=C(C(=S)N1CCc2ccccc2C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone?
The InChIKey is MSMQZKINAAVSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c20-16(13-5-7-15(8-6-13)19(21)22)17(23)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone has a molecular weight of 326.38 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)-2-sulfanylideneethanone is sourced from PubChem (CID 130450281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).