3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol

C28H25N3O2S — CID 90372231

IUPAC3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
SMILESCc1nc(/C=C/c2ccc(Oc3c(-c4ccccc4C(C)C)sc4cc(O)ccc34)cc2)n[nH]1
InChIInChI=1S/C28H25N3O2S/c1-17(2)22-6-4-5-7-23(22)28-27(24-14-11-20(32)16-25(24)34-28)33-21-12-8-19(9-13-21)10-15-26-29-18(3)30-31-26/h4-17,32H,1-3H3,(H,29,30,31)/b15-10+
InChIKeyDWKXPLMQTDGQRW-XNTDXEJSSA-N
MW467.59 g/mol
LogP7.79
Rot. Bonds6

About 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol

3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol (PubChem CID 90372231) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol.

Molecular Properties

Compound Name3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
PubChem CID90372231
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol
SMILESCc1nc(/C=C/c2ccc(Oc3c(-c4ccccc4C(C)C)sc4cc(O)ccc34)cc2)n[nH]1
InChIInChI=1S/C28H25N3O2S/c1-17(2)22-6-4-5-7-23(22)28-27(24-14-11-20(32)16-25(24)34-28)33-21-12-8-19(9-13-21)10-15-26-29-18(3)30-31-26/h4-17,32H,1-3H3,(H,29,30,31)/b15-10+
InChIKeyDWKXPLMQTDGQRW-XNTDXEJSSA-N
XLogP7.79
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol?
The IUPAC name of 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol (CID 90372231) is 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol.
What is the SMILES notation for 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol?
The canonical SMILES for 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol is Cc1nc(/C=C/c2ccc(Oc3c(-c4ccccc4C(C)C)sc4cc(O)ccc34)cc2)n[nH]1.
What is the InChIKey of 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol?
The InChIKey is DWKXPLMQTDGQRW-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-17(2)22-6-4-5-7-23(22)28-27(24-14-11-20(32)16-25(24)34-28)33-21-12-8-19(9-13-21)10-15-26-29-18(3)30-31-26/h4-17,32H,1-3H3,(H,29,30,31)/b15-10+.
What are the key properties of 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol?
3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol has a molecular weight of 467.59 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethenyl]phenoxy]-2-(2-propan-2-ylphenyl)-1-benzothiophen-6-ol is sourced from PubChem (CID 90372231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).