S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate

C31H23N3O2S2 — CID 122369249

IUPACS-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2ccnc(-c3cccc(-c4cc(-c5ccc(SC(C)=O)cc5)ccn4)n3)c2)cc1
InChIInChI=1S/C31H23N3O2S2/c1-20(35)37-26-10-6-22(7-11-26)24-14-16-32-30(18-24)28-4-3-5-29(34-28)31-19-25(15-17-33-31)23-8-12-27(13-9-23)38-21(2)36/h3-19H,1-2H3
InChIKeyYXZSAZWUSILIIG-UHFFFAOYSA-N
MW533.68 g/mol
LogP7.82
Rot. Bonds6

About S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate

S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate (PubChem CID 122369249) has the molecular formula C31H23N3O2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate
PubChem CID122369249
Molecular FormulaC31H23N3O2S2
Molecular Weight533.68 g/mol
Exact Mass533.12
IUPAC NameS-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2ccnc(-c3cccc(-c4cc(-c5ccc(SC(C)=O)cc5)ccn4)n3)c2)cc1
InChIInChI=1S/C31H23N3O2S2/c1-20(35)37-26-10-6-22(7-11-26)24-14-16-32-30(18-24)28-4-3-5-29(34-28)31-19-25(15-17-33-31)23-8-12-27(13-9-23)38-21(2)36/h3-19H,1-2H3
InChIKeyYXZSAZWUSILIIG-UHFFFAOYSA-N
XLogP7.82
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-(3-pyridin-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781449
1-Methyl-4-(3-pyridin-3-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781450
3-(4-Methanesulfonyl-phenyl)-5-methyl-[2,3'']bipyridinyl
CID 9967049
3-(4-Methanesulfonyl-phenyl)-[2,3'']bipyridinyl
CID 44326499
2,2':6',2''-Terpyridine, 4'-(3-thienyl)-
CID 11329896
fac-Tris[2-(benzo[b]thiophen-2-yl)pyridinato-C3,N]iridium(III)
CID 71306700
Terosite
CID 3015176
US10266493, Example 2LL
CID 54767894
1-[4-(Methylsulfanyl)benzyl]-4-(pyridin-2-ylmethyl)piperazine
CID 805190
S-[[2-[4-(acetylsulfanylmethyl)-2-pyridinyl]-4-pyridinyl]methyl] ethanethioate
CID 101852747
4-Methylsulfanyl-2-phenyl-6-pyridin-2-ylpyridine
CID 12672439
4-(2,6-Dipyridin-2-ylpyridin-4-yl)benzenethiol
CID 136273850

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate (CID 122369249) is S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate is CC(=O)Sc1ccc(-c2ccnc(-c3cccc(-c4cc(-c5ccc(SC(C)=O)cc5)ccn4)n3)c2)cc1.
What is the InChIKey of S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate?
The InChIKey is YXZSAZWUSILIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O2S2/c1-20(35)37-26-10-6-22(7-11-26)24-14-16-32-30(18-24)28-4-3-5-29(34-28)31-19-25(15-17-33-31)23-8-12-27(13-9-23)38-21(2)36/h3-19H,1-2H3.
What are the key properties of S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate?
S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate has a molecular weight of 533.68 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[6-[4-(4-acetylsulfanylphenyl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl] ethanethioate is sourced from PubChem (CID 122369249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).