(E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide

C23H24N2O2S — CID 165050636

IUPAC(E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide
SMILESCC(C)(C)c1ccc(C(=O)Cc2ccc3sc(/C=C/C(=O)NN)cc3c2)cc1
InChIInChI=1S/C23H24N2O2S/c1-23(2,3)18-7-5-16(6-8-18)20(26)13-15-4-10-21-17(12-15)14-19(28-21)9-11-22(27)25-24/h4-12,14H,13,24H2,1-3H3,(H,25,27)/b11-9+
InChIKeyPPJZHNVHYQVPAJ-PKNBQFBNSA-N
MW392.52 g/mol
LogP4.63
Rot. Bonds5

About (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide

(E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide (PubChem CID 165050636) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide
PubChem CID165050636
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name(E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide
SMILESCC(C)(C)c1ccc(C(=O)Cc2ccc3sc(/C=C/C(=O)NN)cc3c2)cc1
InChIInChI=1S/C23H24N2O2S/c1-23(2,3)18-7-5-16(6-8-18)20(26)13-15-4-10-21-17(12-15)14-19(28-21)9-11-22(27)25-24/h4-12,14H,13,24H2,1-3H3,(H,25,27)/b11-9+
InChIKeyPPJZHNVHYQVPAJ-PKNBQFBNSA-N
XLogP4.63
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide (CID 165050636) is (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide is CC(C)(C)c1ccc(C(=O)Cc2ccc3sc(/C=C/C(=O)NN)cc3c2)cc1.
What is the InChIKey of (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide?
The InChIKey is PPJZHNVHYQVPAJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H24N2O2S/c1-23(2,3)18-7-5-16(6-8-18)20(26)13-15-4-10-21-17(12-15)14-19(28-21)9-11-22(27)25-24/h4-12,14H,13,24H2,1-3H3,(H,25,27)/b11-9+.
What are the key properties of (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide?
(E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide has a molecular weight of 392.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[2-(4-tert-butylphenyl)-2-oxoethyl]-1-benzothiophen-2-yl]prop-2-enehydrazide is sourced from PubChem (CID 165050636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).