N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide

C20H21N3O4S — CID 3343799

IUPACN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(CSc1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O4S/c1-14(24)21-19(13-28-18-8-4-7-17(11-18)23(26)27)20(25)22-10-9-15-5-2-3-6-16(15)12-22/h2-8,11,19H,9-10,12-13H2,1H3,(H,21,24)
InChIKeyYUFHRQQZPUHYGS-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.78
Rot. Bonds6

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide (PubChem CID 3343799) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
PubChem CID3343799
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
SMILESCC(=O)NC(CSc1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21N3O4S/c1-14(24)21-19(13-28-18-8-4-7-17(11-18)23(26)27)20(25)22-10-9-15-5-2-3-6-16(15)12-22/h2-8,11,19H,9-10,12-13H2,1H3,(H,21,24)
InChIKeyYUFHRQQZPUHYGS-UHFFFAOYSA-N
XLogP2.78
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide
CID 3625209
1-[2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]piperidine-3-carboxamide
CID 4543790
2-acetamido-N-ethyl-N-(2-hydroxyethyl)-3-(3-nitrophenyl)sulfanylpropanamide
CID 3247872
2-acetamido-N-butyl-N-methyl-3-(3-nitrophenyl)sulfanylpropanamide
CID 3927695
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 5180125
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-nitrophenyl)-2-oxoacetamide
CID 108513312
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 3980341
N-[1-oxo-1-(4-phenylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]acetamide
CID 4222798
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
7-hydroxy-N-[1-(3-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 154774978
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9388808

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide (CID 3343799) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide is CC(=O)NC(CSc1cccc([N+](=O)[O-])c1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide?
The InChIKey is YUFHRQQZPUHYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14(24)21-19(13-28-18-8-4-7-17(11-18)23(26)27)20(25)22-10-9-15-5-2-3-6-16(15)12-22/h2-8,11,19H,9-10,12-13H2,1H3,(H,21,24).
What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide?
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-nitrophenyl)sulfanyl-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 3343799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).