2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide

C23H22N4O4S — CID 50746838

About 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide

2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide (PubChem CID 50746838) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide
• PubChem CID: 50746838
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide
• SMILES: Cn1c(SCc2ccccc2)nc(=O)c2c1NC(=O)CC2c1ccc(OCC(N)=O)cc1
• InChI: InChI=1S/C23H22N4O4S/c1-27-21-20(22(30)26-23(27)32-13-14-5-3-2-4-6-14)17(11-19(29)25-21)15-7-9-16(10-8-15)31-12-18(24)28/h2-10,17H,11-13H2,1H3,(H2,24,28)(H,25,29)
• InChIKey: CZMLEQKWVYYUPE-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 116.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide?

The IUPAC name of 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide (CID 50746838) is 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide.

What is the SMILES notation for 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide?

The canonical SMILES for 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide is Cn1c(SCc2ccccc2)nc(=O)c2c1NC(=O)CC2c1ccc(OCC(N)=O)cc1.

What is the InChIKey of 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide?

The InChIKey is CZMLEQKWVYYUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-27-21-20(22(30)26-23(27)32-13-14-5-3-2-4-6-14)17(11-19(29)25-21)15-7-9-16(10-8-15)31-12-18(24)28/h2-10,17H,11-13H2,1H3,(H2,24,28)(H,25,29).

What are the key properties of 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide?

2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide has a molecular weight of 450.52 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-benzylsulfanyl-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl)phenoxy]acetamide is sourced from PubChem (CID 50746838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).