2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide

C25H28N4O3S — CID 71625352

IUPAC2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C25H28N4O3S/c1-17(2)16-26-22(30)15-18-10-12-20(13-11-18)27-25-23-21(9-6-14-33(23,31)32)28-24(29-25)19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyPHVOMNRWHQKFKN-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.92
Rot. Bonds7

About 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide

2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide (PubChem CID 71625352) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide
PubChem CID71625352
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C25H28N4O3S/c1-17(2)16-26-22(30)15-18-10-12-20(13-11-18)27-25-23-21(9-6-14-33(23,31)32)28-24(29-25)19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyPHVOMNRWHQKFKN-UHFFFAOYSA-N
XLogP3.92
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide (CID 71625352) is 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1.
What is the InChIKey of 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide?
The InChIKey is PHVOMNRWHQKFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-17(2)16-26-22(30)15-18-10-12-20(13-11-18)27-25-23-21(9-6-14-33(23,31)32)28-24(29-25)19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide?
2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide has a molecular weight of 464.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 71625352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).