[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate

C24H20N2O2S — CID 174686819

IUPAC[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1cccs1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C24H20N2O2S/c1-3-18(22-10-7-13-29-22)24(16-11-12-20-17(14-16)15-25-26-20)19-8-5-6-9-21(19)28-23(27)4-2/h4-15H,2-3H2,1H3,(H,25,26)/b24-18+
InChIKeyQZOQTILHBKBVEK-HKOYGPOVSA-N
MW400.50 g/mol
LogP6.08
Rot. Bonds6

About [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate

[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate (PubChem CID 174686819) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate
PubChem CID174686819
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1cccs1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C24H20N2O2S/c1-3-18(22-10-7-13-29-22)24(16-11-12-20-17(14-16)15-25-26-20)19-8-5-6-9-21(19)28-23(27)4-2/h4-15H,2-3H2,1H3,(H,25,26)/b24-18+
InChIKeyQZOQTILHBKBVEK-HKOYGPOVSA-N
XLogP6.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate (CID 174686819) is [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(\CC)c1cccs1)c1ccc2[nH]ncc2c1.
What is the InChIKey of [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate?
The InChIKey is QZOQTILHBKBVEK-HKOYGPOVSA-N. The full InChI is InChI=1S/C24H20N2O2S/c1-3-18(22-10-7-13-29-22)24(16-11-12-20-17(14-16)15-25-26-20)19-8-5-6-9-21(19)28-23(27)4-2/h4-15H,2-3H2,1H3,(H,25,26)/b24-18+.
What are the key properties of [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate?
[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate has a molecular weight of 400.50 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174686819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).