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

IUPAC2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine
SMILESC=C(c1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)n2)n1)c1sc2ccccc2c1/C=C\CC
InChIInChI=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-
InChIKeyGJZHTMZNRFCLDA-XGICHPGQSA-N
MW580.78 g/mol
LogP11.31
Rot. Bonds7

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 Name2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine
PubChem CID118081913
Molecular FormulaC37H28N2OS2
Molecular Weight580.78 g/mol
Exact Mass580.16
IUPAC Name2-[1-[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]ethenyl]-6-[[6-(3-methyldibenzothiophen-4-yl)-2-pyridinyl]oxy]pyridine
SMILESC=C(c1cccc(Oc2cccc(-c3c(C)ccc4c3sc3ccccc34)n2)n1)c1sc2ccccc2c1/C=C\CC
InChIInChI=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-
InChIKeyGJZHTMZNRFCLDA-XGICHPGQSA-N
XLogP11.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).