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

C21H20N4O3S — CID 71625092

IUPAC2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C21H20N4O3S/c22-18(26)13-14-8-10-16(11-9-14)23-21-19-17(7-4-12-29(19,27)28)24-20(25-21)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H2,22,26)(H,23,24,25)
InChIKeyJOQWKVDUCXMMFE-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.63
Rot. Bonds5

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

2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 71625092) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 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]acetamide.

Molecular Properties

Compound Name2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID71625092
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
SMILESNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C21H20N4O3S/c22-18(26)13-14-8-10-16(11-9-14)23-21-19-17(7-4-12-29(19,27)28)24-20(25-21)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H2,22,26)(H,23,24,25)
InChIKeyJOQWKVDUCXMMFE-UHFFFAOYSA-N
XLogP2.63
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N*2*-(4-Ethanesulfonylmethyl-phenyl)-N*4*-phenyl-quinazoline-2,4-diamine
CID 44271559
N-Tert-Butyl-2-{4-[(5,5-Dioxido-2-Phenyl-7,8-Dihydro-6h-Thiopyrano[3,2-D]pyrimidin-4-Yl)amino]phenyl}acetamide
CID 71463568
N-(2,2-dimethylpropyl)-2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 71625461
2-(4-((5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino)phenyl)acetic acid
CID 71624964
2-(4-((5,5-dioxido-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino)phenyl)-N-propylacetamide
CID 71625350
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylacetamide
CID 1011006
2-[4-[(2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624963
2-[4-[(7,7-dioxo-2-phenyl-6,8-dihydro-5H-thiopyrano[3,4-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71624965
2-[4-[(5,5-Dioxo-2-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 71625090
2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-methylacetamide
CID 71625349
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
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

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]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]acetamide (CID 71625092) is 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 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 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]acetamide is NC(=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]acetamide?
The InChIKey is JOQWKVDUCXMMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c22-18(26)13-14-8-10-16(11-9-14)23-21-19-17(7-4-12-29(19,27)28)24-20(25-21)15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12-13H2,(H2,22,26)(H,23,24,25).
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]acetamide?
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 408.48 g/mol, XLogP of 2.63, 5 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]acetamide is sourced from PubChem (CID 71625092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).