2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine

C37H28N2OS2 — CID 118081913

About 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine

2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine (PubChem CID 118081913) has the molecular formula C37H28N2OS2 and a molecular weight of 580.78 g/mol. Its IUPAC name is 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine.

Molecular Properties

• Compound Name: 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine
• PubChem CID: 118081913
• Molecular Formula: C37H28N2OS2
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine
• SMILES: C=C(c1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)n2)n1)c1sc2ccccc2c1/C=C\CC
• InChI: InChI=1S/C37H28N2OS2/c1-4-5-12-27-25-13-6-8-17-31(25)41-36(27)24(3)29-15-10-19-33(38-29)40-34-20-11-16-30(39-34)35-23(2)21-22-28-26-14-7-9-18-32(26)42-37(28)35/h5-22H,3-4H2,1-2H3/b12-5-
• InChIKey: GJZHTMZNRFCLDA-XGICHPGQSA-N
• XLogP: 11.31
• TPSA: 35.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine?

The IUPAC name of 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine (CID 118081913) is 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine.

What is the SMILES notation for 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine?

The canonical SMILES for 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine is C=C(c1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)n2)n1)c1sc2ccccc2c1/C=C\CC.

What is the InChIKey of 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine?

The InChIKey is GJZHTMZNRFCLDA-XGICHPGQSA-N. The full InChI is InChI=1S/C37H28N2OS2/c1-4-5-12-27-25-13-6-8-17-31(25)41-36(27)24(3)29-15-10-19-33(38-29)40-34-20-11-16-30(39-34)35-23(2)21-22-28-26-14-7-9-18-32(26)42-37(28)35/h5-22H,3-4H2,1-2H3/b12-5-.

What are the key properties of 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine?

2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine has a molecular weight of 580.78 g/mol, XLogP of 11.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine is sourced from PubChem (CID 118081913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).