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

C17H16N2O5S — CID 2487694

IUPACN'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1cccs1
InChIInChI=1S/C17H16N2O5S/c20-12(11-3-5-13-14(10-11)24-8-7-23-13)4-6-16(21)18-19-17(22)15-2-1-9-25-15/h1-3,5,9-10H,4,6-8H2,(H,18,21)(H,19,22)
InChIKeyFLUNZQBTMHPPJL-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.94
Rot. Bonds5

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

N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide (PubChem CID 2487694) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide
PubChem CID2487694
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC NameN'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1cccs1
InChIInChI=1S/C17H16N2O5S/c20-12(11-3-5-13-14(10-11)24-8-7-23-13)4-6-16(21)18-19-17(22)15-2-1-9-25-15/h1-3,5,9-10H,4,6-8H2,(H,18,21)(H,19,22)
InChIKeyFLUNZQBTMHPPJL-UHFFFAOYSA-N
XLogP1.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]thiophene-2-carbohydrazide
CID 9479209
1-N',4-N'-bis(thiophene-2-carbonyl)butanedihydrazide
CID 3715888
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(thiophene-2-carbonyl)thiophene-2-carbohydrazide
CID 17491051
N-[cyclopentyl(thiophen-2-yl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47031466
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 26712354
1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 90354576
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 51193915
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N-(pyridin-2-ylmethyl)butanamide
CID 51155427

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide (CID 2487694) is N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide is O=C(CCC(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1cccs1.
What is the InChIKey of N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide?
The InChIKey is FLUNZQBTMHPPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c20-12(11-3-5-13-14(10-11)24-8-7-23-13)4-6-16(21)18-19-17(22)15-2-1-9-25-15/h1-3,5,9-10H,4,6-8H2,(H,18,21)(H,19,22).
What are the key properties of N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide?
N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide has a molecular weight of 360.39 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 2487694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).