5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide

C15H13BrN2O4S — CID 4789829

IUPAC5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide
SMILESO=C(Cc1ccc2c(c1)OCCO2)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H13BrN2O4S/c16-13-4-3-12(23-13)15(20)18-17-14(19)8-9-1-2-10-11(7-9)22-6-5-21-10/h1-4,7H,5-6,8H2,(H,17,19)(H,18,20)
InChIKeyNKGQAHYMAZIHIH-UHFFFAOYSA-N
MW397.25 g/mol
LogP2.29
Rot. Bonds3

About 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide

5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide (PubChem CID 4789829) has the molecular formula C15H13BrN2O4S and a molecular weight of 397.25 g/mol. Its IUPAC name is 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide
PubChem CID4789829
Molecular FormulaC15H13BrN2O4S
Molecular Weight397.25 g/mol
Exact Mass395.98
IUPAC Name5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide
SMILESO=C(Cc1ccc2c(c1)OCCO2)NNC(=O)c1ccc(Br)s1
InChIInChI=1S/C15H13BrN2O4S/c16-13-4-3-12(23-13)15(20)18-17-14(19)8-9-1-2-10-11(7-9)22-6-5-21-10/h1-4,7H,5-6,8H2,(H,17,19)(H,18,20)
InChIKeyNKGQAHYMAZIHIH-UHFFFAOYSA-N
XLogP2.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide 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

5-bromo-N-[2-[2-(5-bromothiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]thiophene-2-carboxamide
CID 55821937
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-5-bromothiophene-2-carboxamide
CID 43548159
N'-[2-(4-chlorophenyl)acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 31727289
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxypropyl)acetamide
CID 92670427
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide
CID 18109939
5-bromo-N'-[3-(4-methylphenyl)propanoyl]thiophene-2-carbohydrazide
CID 31950441
1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
CID 18271886
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 18159237
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
5-bromo-N'-(3-naphthalen-2-ylpropanoyl)thiophene-2-carbohydrazide
CID 55857705
4,5-dibromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 4652952

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide (CID 4789829) is 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide is O=C(Cc1ccc2c(c1)OCCO2)NNC(=O)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide?
The InChIKey is NKGQAHYMAZIHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O4S/c16-13-4-3-12(23-13)15(20)18-17-14(19)8-9-1-2-10-11(7-9)22-6-5-21-10/h1-4,7H,5-6,8H2,(H,17,19)(H,18,20).
What are the key properties of 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide?
5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide has a molecular weight of 397.25 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 4789829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).