S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate

C15H14N2O3S — CID 170481068

IUPACS-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H14N2O3S/c1-11(18)21-9-3-2-4-12-5-6-15(17(19)20)14-10-16-8-7-13(12)14/h2,4-8,10H,3,9H2,1H3
InChIKeyOYJLCNWZAVRIHL-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.83
Rot. Bonds5

About S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate

S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate (PubChem CID 170481068) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
PubChem CID170481068
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameS-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H14N2O3S/c1-11(18)21-9-3-2-4-12-5-6-15(17(19)20)14-10-16-8-7-13(12)14/h2,4-8,10H,3,9H2,1H3
InChIKeyOYJLCNWZAVRIHL-UHFFFAOYSA-N
XLogP3.83
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate with MolForge

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Related Compounds

4-(8-nitroisoquinolin-5-yl)but-3-ene-1-thiol
CID 170479276
N-methyl-3-(8-nitroisoquinolin-5-yl)prop-2-en-1-amine
CID 169474504
S-[3,4-dihydroxy-4-(8-nitroisoquinolin-5-yl)butyl] ethanethioate
CID 171876863
S-[4-(6-methyl-5-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480478
S-[4-(4,5-difluoro-2-nitrophenyl)but-3-enyl] ethanethioate
CID 170480778
8-nitroisoquinoline-5-carbaldehyde
CID 165144248
S-[4-(2,5-difluoro-4-nitrophenyl)but-3-enyl] ethanethioate
CID 170480781
S-[4-(6-methoxy-3-nitro-2-pyridinyl)but-3-enyl] ethanethioate
CID 170480735
5-(4-acetylsulfanylbut-1-enyl)-2-nitrobenzoic acid
CID 170481002
S-[4-(2-amino-5-chloro-3-nitrophenyl)but-3-enyl] ethanethioate
CID 170480717
4-methyl-3-(8-nitroisoquinolin-5-yl)pentan-2-one
CID 63196807
S-[4-(6-cyano-5-nitro-3-pyridinyl)but-3-enyl] ethanethioate
CID 170480812

Frequently Asked Questions

What is the IUPAC name of S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate (CID 170481068) is S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate?
The InChIKey is OYJLCNWZAVRIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-11(18)21-9-3-2-4-12-5-6-15(17(19)20)14-10-16-8-7-13(12)14/h2,4-8,10H,3,9H2,1H3.
What are the key properties of S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate?
S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate has a molecular weight of 302.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(8-nitroisoquinolin-5-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170481068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).