4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid

C19H15ClN2O3S — CID 3266637

IUPAC4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CCC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C19H15ClN2O3S/c20-17-13-8-4-5-9-15(13)26-18(17)19(25)22-21-14(10-11-16(23)24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,25)(H,23,24)
InChIKeyRHMFAYFQODTUCQ-UHFFFAOYSA-N
MW386.86 g/mol
LogP4.55
Rot. Bonds6

About 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid

4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid (PubChem CID 3266637) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid
PubChem CID3266637
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid
SMILESO=C(O)CCC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccccc1
InChIInChI=1S/C19H15ClN2O3S/c20-17-13-8-4-5-9-15(13)26-18(17)19(25)22-21-14(10-11-16(23)24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,25)(H,23,24)
InChIKeyRHMFAYFQODTUCQ-UHFFFAOYSA-N
XLogP4.55
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid?
The IUPAC name of 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid (CID 3266637) is 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid?
The canonical SMILES for 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid is O=C(O)CCC(=NNC(=O)c1sc2ccccc2c1Cl)c1ccccc1.
What is the InChIKey of 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid?
The InChIKey is RHMFAYFQODTUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c20-17-13-8-4-5-9-15(13)26-18(17)19(25)22-21-14(10-11-16(23)24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,25)(H,23,24).
What are the key properties of 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid?
4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid has a molecular weight of 386.86 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]-4-phenylbutanoic acid is sourced from PubChem (CID 3266637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).