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

C25H28N4O3S — CID 71625351

IUPACN-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCCCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C25H28N4O3S/c1-2-3-15-26-22(30)17-18-11-13-20(14-12-18)27-25-23-21(10-7-16-33(23,31)32)28-24(29-25)19-8-5-4-6-9-19/h4-6,8-9,11-14H,2-3,7,10,15-17H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyZTZYWJBULLPCBI-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.07
Rot. Bonds8

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

N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 71625351) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID71625351
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESCCCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C25H28N4O3S/c1-2-3-15-26-22(30)17-18-11-13-20(14-12-18)27-25-23-21(10-7-16-33(23,31)32)28-24(29-25)19-8-5-4-6-9-19/h4-6,8-9,11-14H,2-3,7,10,15-17H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyZTZYWJBULLPCBI-UHFFFAOYSA-N
XLogP4.07
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide (CID 71625351) is N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide is CCCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1.
What is the InChIKey of N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is ZTZYWJBULLPCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-2-3-15-26-22(30)17-18-11-13-20(14-12-18)27-25-23-21(10-7-16-33(23,31)32)28-24(29-25)19-8-5-4-6-9-19/h4-6,8-9,11-14H,2-3,7,10,15-17H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide?
N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 71625351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).