N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide

C23H24N6O4S — CID 24554610

IUPACN'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccsc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H24N6O4S/c1-15(2)10-27-14-24-20-19(27)22(32)29(23(33)28(20)11-16-6-4-3-5-7-16)12-18(30)25-26-21(31)17-8-9-34-13-17/h3-9,13-15H,10-12H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyFFKQYWPHVCSCEZ-UHFFFAOYSA-N
MW480.55 g/mol
LogP1.59
Rot. Bonds7

About N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide

N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide (PubChem CID 24554610) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide
PubChem CID24554610
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC NameN'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide
SMILESCC(C)Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccsc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C23H24N6O4S/c1-15(2)10-27-14-24-20-19(27)22(32)29(23(33)28(20)11-16-6-4-3-5-7-16)12-18(30)25-26-21(31)17-8-9-34-13-17/h3-9,13-15H,10-12H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyFFKQYWPHVCSCEZ-UHFFFAOYSA-N
XLogP1.59
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide?
The IUPAC name of N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide (CID 24554610) is N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide.
What is the SMILES notation for N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide?
The canonical SMILES for N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide is CC(C)Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)c1ccsc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide?
The InChIKey is FFKQYWPHVCSCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-15(2)10-27-14-24-20-19(27)22(32)29(23(33)28(20)11-16-6-4-3-5-7-16)12-18(30)25-26-21(31)17-8-9-34-13-17/h3-9,13-15H,10-12H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide?
N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide has a molecular weight of 480.55 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetyl]thiophene-3-carbohydrazide is sourced from PubChem (CID 24554610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).