5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile

C28H20N4OS2 — CID 10300194

IUPAC5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(SCc2ccc(O)cc2)sc(-c2ccnc(Nc3ccccc3)n2)c1-c1ccccc1
InChIInChI=1S/C28H20N4OS2/c29-17-23-25(20-7-3-1-4-8-20)26(35-27(23)34-18-19-11-13-22(33)14-12-19)24-15-16-30-28(32-24)31-21-9-5-2-6-10-21/h1-16,33H,18H2,(H,30,31,32)
InChIKeyGPXGXJAYTVWOCQ-UHFFFAOYSA-N
MW492.63 g/mol
LogP7.49
Rot. Bonds7

About 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile

5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile (PubChem CID 10300194) has the molecular formula C28H20N4OS2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile
PubChem CID10300194
Molecular FormulaC28H20N4OS2
Molecular Weight492.63 g/mol
Exact Mass492.11
IUPAC Name5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile
SMILESN#Cc1c(SCc2ccc(O)cc2)sc(-c2ccnc(Nc3ccccc3)n2)c1-c1ccccc1
InChIInChI=1S/C28H20N4OS2/c29-17-23-25(20-7-3-1-4-8-20)26(35-27(23)34-18-19-11-13-22(33)14-12-19)24-15-16-30-28(32-24)31-21-9-5-2-6-10-21/h1-16,33H,18H2,(H,30,31,32)
InChIKeyGPXGXJAYTVWOCQ-UHFFFAOYSA-N
XLogP7.49
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile?
The IUPAC name of 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile (CID 10300194) is 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile.
What is the SMILES notation for 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile?
The canonical SMILES for 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile is N#Cc1c(SCc2ccc(O)cc2)sc(-c2ccnc(Nc3ccccc3)n2)c1-c1ccccc1.
What is the InChIKey of 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile?
The InChIKey is GPXGXJAYTVWOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4OS2/c29-17-23-25(20-7-3-1-4-8-20)26(35-27(23)34-18-19-11-13-22(33)14-12-19)24-15-16-30-28(32-24)31-21-9-5-2-6-10-21/h1-16,33H,18H2,(H,30,31,32).
What are the key properties of 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile?
5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile has a molecular weight of 492.63 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-anilinopyrimidin-4-yl)-2-[(4-hydroxyphenyl)methylsulfanyl]-4-phenylthiophene-3-carbonitrile is sourced from PubChem (CID 10300194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).