2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide

C23H20ClF3N4O2S — CID 135914931

About 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide

2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (PubChem CID 135914931) has the molecular formula C23H20ClF3N4O2S and a molecular weight of 508.95 g/mol. Its IUPAC name is 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 135914931
• Molecular Formula: C23H20ClF3N4O2S
• Molecular Weight: 508.95 g/mol
• Exact Mass: 508.09
• IUPAC Name: 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2)Nc1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C23H20ClF3N4O2S/c24-15-6-7-19(17(10-15)23(25,26)27)28-20(32)13-34-22-29-18-8-9-31(12-16(18)21(33)30-22)11-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2,(H,28,32)(H,29,30,33)
• InChIKey: SYSAZUXQEWRGGC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.95
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide (CID 135914931) is 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1nc2c(c(=O)[nH]1)CN(Cc1ccccc1)CC2)Nc1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is SYSAZUXQEWRGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O2S/c24-15-6-7-19(17(10-15)23(25,26)27)28-20(32)13-34-22-29-18-8-9-31(12-16(18)21(33)30-22)11-14-4-2-1-3-5-14/h1-7,10H,8-9,11-13H2,(H,28,32)(H,29,30,33).

What are the key properties of 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide?

2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 508.95 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-benzyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135914931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).