4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile

C27H19NOS3 — CID 102573170

IUPAC4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile
SMILESCc1ccsc1-c1sc(-c2ccc(O)cc2)cc1-c1cc(-c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C27H19NOS3/c1-16-11-12-30-26(16)27-23(14-25(32-27)20-7-9-21(29)10-8-20)22-13-24(31-17(22)2)19-5-3-18(15-28)4-6-19/h3-14,29H,1-2H3
InChIKeyRARRWEMVYGRIOV-UHFFFAOYSA-N
MW469.66 g/mol
LogP8.73
Rot. Bonds4

About 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile

4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile (PubChem CID 102573170) has the molecular formula C27H19NOS3 and a molecular weight of 469.66 g/mol. Its IUPAC name is 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile
PubChem CID102573170
Molecular FormulaC27H19NOS3
Molecular Weight469.66 g/mol
Exact Mass469.06
IUPAC Name4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile
SMILESCc1ccsc1-c1sc(-c2ccc(O)cc2)cc1-c1cc(-c2ccc(C#N)cc2)sc1C
InChIInChI=1S/C27H19NOS3/c1-16-11-12-30-26(16)27-23(14-25(32-27)20-7-9-21(29)10-8-20)22-13-24(31-17(22)2)19-5-3-18(15-28)4-6-19/h3-14,29H,1-2H3
InChIKeyRARRWEMVYGRIOV-UHFFFAOYSA-N
XLogP8.73
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile?
The IUPAC name of 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile (CID 102573170) is 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile is Cc1ccsc1-c1sc(-c2ccc(O)cc2)cc1-c1cc(-c2ccc(C#N)cc2)sc1C.
What is the InChIKey of 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile?
The InChIKey is RARRWEMVYGRIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NOS3/c1-16-11-12-30-26(16)27-23(14-25(32-27)20-7-9-21(29)10-8-20)22-13-24(31-17(22)2)19-5-3-18(15-28)4-6-19/h3-14,29H,1-2H3.
What are the key properties of 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile?
4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile has a molecular weight of 469.66 g/mol, XLogP of 8.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-hydroxyphenyl)-2-(3-methylthiophen-2-yl)thiophen-3-yl]-5-methylthiophen-2-yl]benzonitrile is sourced from PubChem (CID 102573170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).