S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate

C24H18N4OS3 — CID 2821178

IUPACS-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate
SMILESCSc1sc(-c2ccnc(SC(=O)CNc3ccccc3)n2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C24H18N4OS3/c1-30-23-18(14-25)21(16-8-4-2-5-9-16)22(32-23)19-12-13-26-24(28-19)31-20(29)15-27-17-10-6-3-7-11-17/h2-13,27H,15H2,1H3
InChIKeyTVTDMXSANOOMAU-UHFFFAOYSA-N
MW474.64 g/mol
LogP6.20
Rot. Bonds7

About S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate

S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate (PubChem CID 2821178) has the molecular formula C24H18N4OS3 and a molecular weight of 474.64 g/mol. Its IUPAC name is S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate.

Molecular Properties

Compound NameS-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate
PubChem CID2821178
Molecular FormulaC24H18N4OS3
Molecular Weight474.64 g/mol
Exact Mass474.06
IUPAC NameS-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate
SMILESCSc1sc(-c2ccnc(SC(=O)CNc3ccccc3)n2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C24H18N4OS3/c1-30-23-18(14-25)21(16-8-4-2-5-9-16)22(32-23)19-12-13-26-24(28-19)31-20(29)15-27-17-10-6-3-7-11-17/h2-13,27H,15H2,1H3
InChIKeyTVTDMXSANOOMAU-UHFFFAOYSA-N
XLogP6.20
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
CID 2821180
5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 162093759
5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile
CID 10300194
2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 23544443
5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile
CID 23544457
5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10203204
N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide
CID 23544551
5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10282225
5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile
CID 23544538
5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane
CID 142179976
4-cyano-3-(4-fluorophenyl)-5-methylsulfanylthiophene-2-carboxylic acid
CID 626225
4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 10302143

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate?
The IUPAC name of S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate (CID 2821178) is S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate.
What is the SMILES notation for S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate?
The canonical SMILES for S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate is CSc1sc(-c2ccnc(SC(=O)CNc3ccccc3)n2)c(-c2ccccc2)c1C#N.
What is the InChIKey of S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate?
The InChIKey is TVTDMXSANOOMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS3/c1-30-23-18(14-25)21(16-8-4-2-5-9-16)22(32-23)19-12-13-26-24(28-19)31-20(29)15-27-17-10-6-3-7-11-17/h2-13,27H,15H2,1H3.
What are the key properties of S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate?
S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate has a molecular weight of 474.64 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate is sourced from PubChem (CID 2821178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).