S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate

C22H18N2O4S2 — CID 89316625

IUPACS-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2cc([N+](=O)[O-])c(-c3ccc(SC(C)=O)cc3)cc2N)cc1
InChIInChI=1S/C22H18N2O4S2/c1-13(25)29-17-7-3-15(4-8-17)19-12-22(24(27)28)20(11-21(19)23)16-5-9-18(10-6-16)30-14(2)26/h3-12H,23H2,1-2H3
InChIKeyGPCLIQNXTULCFB-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.79
Rot. Bonds5

About S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate

S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate (PubChem CID 89316625) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate
PubChem CID89316625
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC NameS-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2cc([N+](=O)[O-])c(-c3ccc(SC(C)=O)cc3)cc2N)cc1
InChIInChI=1S/C22H18N2O4S2/c1-13(25)29-17-7-3-15(4-8-17)19-12-22(24(27)28)20(11-21(19)23)16-5-9-18(10-6-16)30-14(2)26/h3-12H,23H2,1-2H3
InChIKeyGPCLIQNXTULCFB-UHFFFAOYSA-N
XLogP5.79
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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'}

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Related Compounds

S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
4-methyl-2-(4-methylphenyl)-1-nitrobenzene
CID 57163038
3-(4-methylphenyl)-4-nitrophenol
CID 45098062
S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10272245
S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 10184718
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
1-(2,6-diamino-3-nitrophenyl)ethanone
CID 163623643
4-[4-(4-aminophenyl)phenyl]-2-chloro-5-nitrobenzamide;hydrochloride
CID 173240333
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
CID 106752181

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate (CID 89316625) is S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate is CC(=O)Sc1ccc(-c2cc([N+](=O)[O-])c(-c3ccc(SC(C)=O)cc3)cc2N)cc1.
What is the InChIKey of S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate?
The InChIKey is GPCLIQNXTULCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-13(25)29-17-7-3-15(4-8-17)19-12-22(24(27)28)20(11-21(19)23)16-5-9-18(10-6-16)30-14(2)26/h3-12H,23H2,1-2H3.
What are the key properties of S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate?
S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate has a molecular weight of 438.53 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate is sourced from PubChem (CID 89316625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).