(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid

C25H22N2O2S — CID 66803277

IUPAC(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cscc1C
InChIInChI=1S/C25H22N2O2S/c1-3-21(22-15-30-14-16(22)2)25(19-9-10-23-20(12-19)13-26-27-23)18-7-4-17(5-8-18)6-11-24(28)29/h4-15H,3H2,1-2H3,(H,26,27)(H,28,29)/b11-6+,25-21+
InChIKeyAOWPNEHSNGFHED-PDCBNWDTSA-N
MW414.53 g/mol
LogP6.40
Rot. Bonds6

About (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66803277) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID66803277
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cscc1C
InChIInChI=1S/C25H22N2O2S/c1-3-21(22-15-30-14-16(22)2)25(19-9-10-23-20(12-19)13-26-27-23)18-7-4-17(5-8-18)6-11-24(28)29/h4-15H,3H2,1-2H3,(H,26,27)(H,28,29)/b11-6+,25-21+
InChIKeyAOWPNEHSNGFHED-PDCBNWDTSA-N
XLogP6.40
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid (CID 66803277) is (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1cscc1C.
What is the InChIKey of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is AOWPNEHSNGFHED-PDCBNWDTSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-3-21(22-15-30-14-16(22)2)25(19-9-10-23-20(12-19)13-26-27-23)18-7-4-17(5-8-18)6-11-24(28)29/h4-15H,3H2,1-2H3,(H,26,27)(H,28,29)/b11-6+,25-21+.
What are the key properties of (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 414.53 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methylthiophen-3-yl)but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66803277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).