2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile

C26H18N2OS2 — CID 170102331

IUPAC2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile
SMILESCc1ccc(Sn2c(-c3cccs3)c(-c3cccc(O)c3C#N)c3ccccc32)cc1
InChIInChI=1S/C26H18N2OS2/c1-17-11-13-18(14-12-17)31-28-22-8-3-2-6-20(22)25(26(28)24-10-5-15-30-24)19-7-4-9-23(29)21(19)16-27/h2-15,29H,1H3
InChIKeyVABFTIFXBADIQP-UHFFFAOYSA-N
MW438.58 g/mol
LogP7.48
Rot. Bonds4

About 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile

2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile (PubChem CID 170102331) has the molecular formula C26H18N2OS2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile
PubChem CID170102331
Molecular FormulaC26H18N2OS2
Molecular Weight438.58 g/mol
Exact Mass438.09
IUPAC Name2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile
SMILESCc1ccc(Sn2c(-c3cccs3)c(-c3cccc(O)c3C#N)c3ccccc32)cc1
InChIInChI=1S/C26H18N2OS2/c1-17-11-13-18(14-12-17)31-28-22-8-3-2-6-20(22)25(26(28)24-10-5-15-30-24)19-7-4-9-23(29)21(19)16-27/h2-15,29H,1H3
InChIKeyVABFTIFXBADIQP-UHFFFAOYSA-N
XLogP7.48
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile?
The IUPAC name of 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile (CID 170102331) is 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile.
What is the SMILES notation for 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile?
The canonical SMILES for 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile is Cc1ccc(Sn2c(-c3cccs3)c(-c3cccc(O)c3C#N)c3ccccc32)cc1.
What is the InChIKey of 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile?
The InChIKey is VABFTIFXBADIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2OS2/c1-17-11-13-18(14-12-17)31-28-22-8-3-2-6-20(22)25(26(28)24-10-5-15-30-24)19-7-4-9-23(29)21(19)16-27/h2-15,29H,1H3.
What are the key properties of 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile?
2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile has a molecular weight of 438.58 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[1-(4-methylphenyl)sulfanyl-2-thiophen-2-ylindol-3-yl]benzonitrile is sourced from PubChem (CID 170102331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).