[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate

C16H13ClN2O6S — CID 7146375

IUPAC[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)s1)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H13ClN2O6S/c17-13-6-5-12(26-13)16(22)24-8-14(20)18-19-15(21)11-7-23-9-3-1-2-4-10(9)25-11/h1-6,11H,7-8H2,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyABRKTGJMNTWUPF-LLVKDONJSA-N
MW396.81 g/mol
LogP1.55
Rot. Bonds4

About [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate

[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 7146375) has the molecular formula C16H13ClN2O6S and a molecular weight of 396.81 g/mol. Its IUPAC name is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID7146375
Molecular FormulaC16H13ClN2O6S
Molecular Weight396.81 g/mol
Exact Mass396.02
IUPAC Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)s1)NNC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H13ClN2O6S/c17-13-6-5-12(26-13)16(22)24-8-14(20)18-19-15(21)11-7-23-9-3-1-2-4-10(9)25-11/h1-6,11H,7-8H2,(H,18,20)(H,19,21)/t11-/m1/s1
InChIKeyABRKTGJMNTWUPF-LLVKDONJSA-N
XLogP1.55
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-chlorobenzoate
CID 7838568
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-fluorobenzoate
CID 7789290
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8762962
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524803
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-methoxybenzoate
CID 7861688
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747314
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708771
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 4-cyanobenzoate
CID 55313796
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 2-nitrobenzoate
CID 55319227
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] quinoline-2-carboxylate
CID 7812520

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 7146375) is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate is O=C(COC(=O)c1ccc(Cl)s1)NNC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is ABRKTGJMNTWUPF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13ClN2O6S/c17-13-6-5-12(26-13)16(22)24-8-14(20)18-19-15(21)11-7-23-9-3-1-2-4-10(9)25-11/h1-6,11H,7-8H2,(H,18,20)(H,19,21)/t11-/m1/s1.
What are the key properties of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 396.81 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 7146375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).