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

C23H21ClN4O4S — CID 94080458

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

2-[4-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide (PubChem CID 94080458) has the molecular formula C23H21ClN4O4S and a molecular weight of 484.97 g/mol. Its IUPAC name is 2-[4-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
• PubChem CID: 94080458
• Molecular Formula: C23H21ClN4O4S
• Molecular Weight: 484.97 g/mol
• Exact Mass: 484.10
• IUPAC Name: 2-[4-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide
• SMILES: Cn1c(SCc2ccc(Cl)cc2)nc(=O)c2c1NC(=O)C[C@H]2c1ccc(OCC(N)=O)cc1
• InChI: InChI=1S/C23H21ClN4O4S/c1-28-21-20(22(31)27-23(28)33-12-13-2-6-15(24)7-3-13)17(10-19(30)26-21)14-4-8-16(9-5-14)32-11-18(25)29/h2-9,17H,10-12H2,1H3,(H2,25,29)(H,26,30)/t17-/m0/s1
• InChIKey: CBVJTUUOCSJYIG-KRWDZBQOSA-N
• XLogP: 3.06
• TPSA: 116.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.97
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide (CID 94080458) is 2-[4-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-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-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide is Cn1c(SCc2ccc(Cl)cc2)nc(=O)c2c1NC(=O)C[C@H]2c1ccc(OCC(N)=O)cc1.

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

The InChIKey is CBVJTUUOCSJYIG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21ClN4O4S/c1-28-21-20(22(31)27-23(28)33-12-13-2-6-15(24)7-3-13)17(10-19(30)26-21)14-4-8-16(9-5-14)32-11-18(25)29/h2-9,17H,10-12H2,1H3,(H2,25,29)(H,26,30)/t17-/m0/s1.

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

2-[4-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide has a molecular weight of 484.97 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5S)-2-[(4-chlorophenyl)methylsulfanyl]-1-methyl-4,7-dioxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-5-yl]phenoxy]acetamide is sourced from PubChem (CID 94080458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).