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

C28H22N2O2S — CID 174686977

IUPAC[2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccc2sccc2c1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C28H22N2O2S/c1-3-22(18-10-12-26-19(15-18)13-14-33-26)28(20-9-11-24-21(16-20)17-29-30-24)23-7-5-6-8-25(23)32-27(31)4-2/h4-17H,2-3H2,1H3,(H,29,30)/b28-22+
InChIKeyLDUYTOGEFCFUNV-XAYXJRQQSA-N
MW450.56 g/mol
LogP7.24
Rot. Bonds6

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

[2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate (PubChem CID 174686977) has the molecular formula C28H22N2O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
PubChem CID174686977
Molecular FormulaC28H22N2O2S
Molecular Weight450.56 g/mol
Exact Mass450.14
IUPAC Name[2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccc2sccc2c1)c1ccc2[nH]ncc2c1
InChIInChI=1S/C28H22N2O2S/c1-3-22(18-10-12-26-19(15-18)13-14-33-26)28(20-9-11-24-21(16-20)17-29-30-24)23-7-5-6-8-25(23)32-27(31)4-2/h4-17H,2-3H2,1H3,(H,29,30)/b28-22+
InChIKeyLDUYTOGEFCFUNV-XAYXJRQQSA-N
XLogP7.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 57.24
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(E)-1-(1H-indazol-5-yl)-2-thiophen-2-ylbut-1-enyl]phenyl] prop-2-enoate
CID 174686819
[2-[(E)-1-(1H-indazol-5-yl)-2-(4-methylphenyl)but-1-enyl]phenyl] prop-2-enoate
CID 174686933
[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174699348
[2-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174699298
[2-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686822
[2-[(E)-1-(2-oxo-1H-quinolin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174686879
[2-[(E)-2-(2-chloro-4-fluorophenyl)-1-(4-fluoro-1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174686988
[2-[(E)-1-(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174686826
5-[(E)-2-(2-methoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole
CID 141327801
2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 175960010
[2-[(E)-4-fluoro-1-(4-fluoro-1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl] prop-2-enoate
CID 174699255
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
CID 56941964

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate (CID 174686977) is [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1/C(=C(\CC)c1ccc2sccc2c1)c1ccc2[nH]ncc2c1.
What is the InChIKey of [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
The InChIKey is LDUYTOGEFCFUNV-XAYXJRQQSA-N. The full InChI is InChI=1S/C28H22N2O2S/c1-3-22(18-10-12-26-19(15-18)13-14-33-26)28(20-9-11-24-21(16-20)17-29-30-24)23-7-5-6-8-25(23)32-27(31)4-2/h4-17H,2-3H2,1H3,(H,29,30)/b28-22+.
What are the key properties of [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate?
[2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate has a molecular weight of 450.56 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-(1-benzothiophen-5-yl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate is sourced from PubChem (CID 174686977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).