[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate

C18H18N2O6S — CID 8655314

IUPAC[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H18N2O6S/c21-16(10-25-17(22)6-5-12-7-8-27-11-12)19-20-18(23)15-9-24-13-3-1-2-4-14(13)26-15/h1-4,7-8,11,15H,5-6,9-10H2,(H,19,21)(H,20,23)/t15-/m0/s1
InChIKeyKLUQESFQHBCEFT-HNNXBMFYSA-N
MW390.42 g/mol
LogP1.21
Rot. Bonds6

About [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate (PubChem CID 8655314) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate
PubChem CID8655314
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESO=C(COC(=O)CCc1ccsc1)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H18N2O6S/c21-16(10-25-17(22)6-5-12-7-8-27-11-12)19-20-18(23)15-9-24-13-3-1-2-4-14(13)26-15/h1-4,7-8,11,15H,5-6,9-10H2,(H,19,21)(H,20,23)/t15-/m0/s1
InChIKeyKLUQESFQHBCEFT-HNNXBMFYSA-N
XLogP1.21
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672108
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] thiophene-2-carboxylate
CID 8630903
[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] 2-(3-methoxyphenyl)acetate
CID 8792495
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759309
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146375
[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-fluorophenoxy)acetate
CID 8913979
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
[2-[2-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)hydrazinyl]-2-oxoethyl] 3-(1H-indazole-3-carbonylamino)propanoate
CID 56512494
[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] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667472

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate (CID 8655314) is [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate is O=C(COC(=O)CCc1ccsc1)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The InChIKey is KLUQESFQHBCEFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c21-16(10-25-17(22)6-5-12-7-8-27-11-12)19-20-18(23)15-9-24-13-3-1-2-4-14(13)26-15/h1-4,7-8,11,15H,5-6,9-10H2,(H,19,21)(H,20,23)/t15-/m0/s1.
What are the key properties of [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate has a molecular weight of 390.42 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8655314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).