6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole

C26H24N2O3S — CID 69201590

IUPAC6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole
SMILESCOCCOc1ccc2c(c1)Cc1c(-c3csc(/C=C/COc4ccccc4)c3)n[nH]c1-2
InChIInChI=1S/C26H24N2O3S/c1-29-12-13-31-21-9-10-23-18(14-21)16-24-25(27-28-26(23)24)19-15-22(32-17-19)8-5-11-30-20-6-3-2-4-7-20/h2-10,14-15,17H,11-13,16H2,1H3,(H,27,28)/b8-5+
InChIKeySVRCEEXOBDQPBL-VMPITWQZSA-N
MW444.56 g/mol
LogP5.83
Rot. Bonds9

About 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole

6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole (PubChem CID 69201590) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole.

Molecular Properties

Compound Name6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole
PubChem CID69201590
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole
SMILESCOCCOc1ccc2c(c1)Cc1c(-c3csc(/C=C/COc4ccccc4)c3)n[nH]c1-2
InChIInChI=1S/C26H24N2O3S/c1-29-12-13-31-21-9-10-23-18(14-21)16-24-25(27-28-26(23)24)19-15-22(32-17-19)8-5-11-30-20-6-3-2-4-7-20/h2-10,14-15,17H,11-13,16H2,1H3,(H,27,28)/b8-5+
InChIKeySVRCEEXOBDQPBL-VMPITWQZSA-N
XLogP5.83
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole?
The IUPAC name of 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole (CID 69201590) is 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole.
What is the SMILES notation for 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole?
The canonical SMILES for 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole is COCCOc1ccc2c(c1)Cc1c(-c3csc(/C=C/COc4ccccc4)c3)n[nH]c1-2.
What is the InChIKey of 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole?
The InChIKey is SVRCEEXOBDQPBL-VMPITWQZSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-29-12-13-31-21-9-10-23-18(14-21)16-24-25(27-28-26(23)24)19-15-22(32-17-19)8-5-11-30-20-6-3-2-4-7-20/h2-10,14-15,17H,11-13,16H2,1H3,(H,27,28)/b8-5+.
What are the key properties of 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole?
6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole has a molecular weight of 444.56 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethoxy)-3-[5-[(E)-3-phenoxyprop-1-enyl]thiophen-3-yl]-1,4-dihydroindeno[2,1-d]pyrazole is sourced from PubChem (CID 69201590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).