S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate

C22H13N3O3S — CID 10272245

IUPACS-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cncnc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H13N3O3S/c1-16(26)29-21-10-6-17(7-11-21)4-8-20-9-5-18(12-22(20)25(27)28)2-3-19-13-23-15-24-14-19/h5-7,9-15H,1H3
InChIKeyZWNNZMXINFBSIT-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.82
Rot. Bonds2

About S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 10272245) has the molecular formula C22H13N3O3S and a molecular weight of 399.43 g/mol. Its IUPAC name is S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
PubChem CID10272245
Molecular FormulaC22H13N3O3S
Molecular Weight399.43 g/mol
Exact Mass399.07
IUPAC NameS-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cncnc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H13N3O3S/c1-16(26)29-21-10-6-17(7-11-21)4-8-20-9-5-18(12-22(20)25(27)28)2-3-19-13-23-15-24-14-19/h5-7,9-15H,1H3
InChIKeyZWNNZMXINFBSIT-UHFFFAOYSA-N
XLogP3.82
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[4-[2-[3-nitro-4-(2-phenylethynyl)phenyl]ethynyl]phenyl] ethanethioate
CID 10135429
S-[4-[2-[2-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 10184718
S-[4-[2-[3-nitro-4-[2-(2,3,4,5-tetrafluoro-6-prop-1-en-2-ylphenyl)ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 142187618
[4-[2-[2-nitro-4-[2-(4-thiocyanatophenyl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
CID 101355620
S-[4-[2-[4-[2-[8-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]phenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]phenyl]ethynyl]phenyl] ethanethioate
CID 122371839
4-[2-[4-[2-(4-diazoniophenyl)ethynyl]-3-nitrophenyl]ethynyl]benzenediazonium
CID 101134374
S-[4-[2-[7-[2-(4-acetylsulfanylphenyl)ethynyl]phenanthren-2-yl]ethynyl]phenyl] ethanethioate
CID 101344097
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
2-nitro-4-(2-phenylethynyl)phenol
CID 70533673
S-[4-[2-[5-[2-(4-acetylsulfanylphenyl)ethynyl]thieno[3,2-b]thiophen-2-yl]ethynyl]phenyl] ethanethioate
CID 102204329
S-[4-[4-(4-acetylsulfanylphenyl)-5-amino-2-nitrophenyl]phenyl] ethanethioate
CID 89316625
4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 86042730

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate (CID 10272245) is S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2ccc(C#Cc3cncnc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is ZWNNZMXINFBSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O3S/c1-16(26)29-21-10-6-17(7-11-21)4-8-20-9-5-18(12-22(20)25(27)28)2-3-19-13-23-15-24-14-19/h5-7,9-15H,1H3.
What are the key properties of S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 399.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[2-nitro-4-(2-pyrimidin-5-ylethynyl)phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 10272245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).