N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C25H22N4O5S — CID 46664397

IUPACN'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NNC(=O)C4COc5ccccc5O4)c(=O)c23)cc1
InChIInChI=1S/C25H22N4O5S/c1-15-6-8-16(9-7-15)17-13-35-24-22(17)25(32)29(14-26-24)11-10-21(30)27-28-23(31)20-12-33-18-4-2-3-5-19(18)34-20/h2-9,13-14,20H,10-12H2,1H3,(H,27,30)(H,28,31)
InChIKeyZWFOETCGSPSVRG-UHFFFAOYSA-N
MW490.54 g/mol
LogP2.81
Rot. Bonds5

About N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 46664397) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID46664397
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC NameN'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NNC(=O)C4COc5ccccc5O4)c(=O)c23)cc1
InChIInChI=1S/C25H22N4O5S/c1-15-6-8-16(9-7-15)17-13-35-24-22(17)25(32)29(14-26-24)11-10-21(30)27-28-23(31)20-12-33-18-4-2-3-5-19(18)34-20/h2-9,13-14,20H,10-12H2,1H3,(H,27,30)(H,28,31)
InChIKeyZWFOETCGSPSVRG-UHFFFAOYSA-N
XLogP2.81
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17434330
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 24531724
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-4-propan-2-yloxybenzohydrazide
CID 24532164
N-(3-aminobutyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 119499343
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55735492
N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
N-[furan-2-yl(phenyl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55452709
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(propanoylamino)phenyl]propanamide
CID 46568392

Frequently Asked Questions

What is the IUPAC name of N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 46664397) is N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1ccc(-c2csc3ncn(CCC(=O)NNC(=O)C4COc5ccccc5O4)c(=O)c23)cc1.
What is the InChIKey of N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is ZWFOETCGSPSVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-15-6-8-16(9-7-15)17-13-35-24-22(17)25(32)29(14-26-24)11-10-21(30)27-28-23(31)20-12-33-18-4-2-3-5-19(18)34-20/h2-9,13-14,20H,10-12H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 490.54 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 46664397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).