5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

C45H32Cl2N8OS3 — CID 162093759

IUPAC5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCCOc1sc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(Cl)cc2)c1C#N.CSc1sc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C23H17ClN4OS.C22H15ClN4S2/c1-2-29-22-18(14-25)20(15-8-10-16(24)11-9-15)21(30-22)19-12-13-26-23(28-19)27-17-6-4-3-5-7-17;1-28-21-17(13-24)19(14-7-9-15(23)10-8-14)20(29-21)18-11-12-25-22(27-18)26-16-5-3-2-4-6-16/h3-13H,2H2,1H3,(H,26,27,28);2-12H,1H3,(H,25,26,27)
InChIKeyZDYSBJYXGIFRDQ-UHFFFAOYSA-N
MW867.91 g/mol
LogP13.40
Rot. Bonds11

About 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile

5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 162093759) has the molecular formula C45H32Cl2N8OS3 and a molecular weight of 867.91 g/mol. Its IUPAC name is 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID162093759
Molecular FormulaC45H32Cl2N8OS3
Molecular Weight867.91 g/mol
Exact Mass866.12
IUPAC Name5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
SMILESCCOc1sc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(Cl)cc2)c1C#N.CSc1sc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C23H17ClN4OS.C22H15ClN4S2/c1-2-29-22-18(14-25)20(15-8-10-16(24)11-9-15)21(30-22)19-12-13-26-23(28-19)27-17-6-4-3-5-7-17;1-28-21-17(13-24)19(14-7-9-15(23)10-8-14)20(29-21)18-11-12-25-22(27-18)26-16-5-3-2-4-6-16/h3-13H,2H2,1H3,(H,26,27,28);2-12H,1H3,(H,25,26,27)
InChIKeyZDYSBJYXGIFRDQ-UHFFFAOYSA-N
XLogP13.40
TPSA132.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.91
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile with MolForge

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Related Compounds

5-(2-anilino-4-pyridinyl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10203204
5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile
CID 10300194
5-[2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]pyrimidin-4-yl]-2-methylsulfanyl-4-phenylthiophene-3-carbonitrile
CID 2821180
2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 23544443
S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate
CID 2821178
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-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10282225
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
4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 10302143
3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile
CID 10138422
5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane
CID 142179976
5-[2-(3-hydroxyanilino)-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile
CID 23544538

Frequently Asked Questions

What is the IUPAC name of 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 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) is 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is CCOc1sc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(Cl)cc2)c1C#N.CSc1sc(-c2ccnc(Nc3ccccc3)n2)c(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is ZDYSBJYXGIFRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4OS.C22H15ClN4S2/c1-2-29-22-18(14-25)20(15-8-10-16(24)11-9-15)21(30-22)19-12-13-26-23(28-19)27-17-6-4-3-5-7-17;1-28-21-17(13-24)19(14-7-9-15(23)10-8-14)20(29-21)18-11-12-25-22(27-18)26-16-5-3-2-4-6-16/h3-13H,2H2,1H3,(H,26,27,28);2-12H,1H3,(H,25,26,27).
What are the key properties of 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile?
5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 867.91 g/mol, XLogP of 13.40, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 162093759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).