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

C22H22N4O3S — CID 71625349

IUPAC2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C22H22N4O3S/c1-23-19(27)14-15-9-11-17(12-10-15)24-22-20-18(8-5-13-30(20,28)29)25-21(26-22)16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPJLUIWAYISIHHO-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.90
Rot. Bonds5

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

2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-methylacetamide (PubChem CID 71625349) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 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-methylacetamide.

Molecular Properties

Compound Name2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-methylacetamide
PubChem CID71625349
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2S(=O)(=O)CCC3)cc1
InChIInChI=1S/C22H22N4O3S/c1-23-19(27)14-15-9-11-17(12-10-15)24-22-20-18(8-5-13-30(20,28)29)25-21(26-22)16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPJLUIWAYISIHHO-UHFFFAOYSA-N
XLogP2.90
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.90
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-methylacetamide?
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-methylacetamide (CID 71625349) is 2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-methylacetamide.
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-methylacetamide?
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-methylacetamide is 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-methylacetamide?
The InChIKey is PJLUIWAYISIHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-23-19(27)14-15-9-11-17(12-10-15)24-22-20-18(8-5-13-30(20,28)29)25-21(26-22)16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13-14H2,1H3,(H,23,27)(H,24,25,26).
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-methylacetamide?
2-[4-[(5,5-dioxo-2-phenyl-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]phenyl]-N-methylacetamide has a molecular weight of 422.51 g/mol, XLogP of 2.90, 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]-N-methylacetamide is sourced from PubChem (CID 71625349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).