N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide

C25H21Cl2N3O2S — CID 28529827

About N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide

N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 28529827) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 28529827
• Molecular Formula: C25H21Cl2N3O2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: Cc1cccc(-c2nc3sc4c(c3c(=O)n2CC(=O)Nc2cccc(Cl)c2Cl)CCCC4)c1
• InChI: InChI=1S/C25H21Cl2N3O2S/c1-14-6-4-7-15(12-14)23-29-24-21(16-8-2-3-11-19(16)33-24)25(32)30(23)13-20(31)28-18-10-5-9-17(26)22(18)27/h4-7,9-10,12H,2-3,8,11,13H2,1H3,(H,28,31)
• InChIKey: DTJVMQQHAWKVNZ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 28529827) is N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is Cc1cccc(-c2nc3sc4c(c3c(=O)n2CC(=O)Nc2cccc(Cl)c2Cl)CCCC4)c1.

What is the InChIKey of N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?

The InChIKey is DTJVMQQHAWKVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c1-14-6-4-7-15(12-14)23-29-24-21(16-8-2-3-11-19(16)33-24)25(32)30(23)13-20(31)28-18-10-5-9-17(26)22(18)27/h4-7,9-10,12H,2-3,8,11,13H2,1H3,(H,28,31).

What are the key properties of N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide?

N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 498.44 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 28529827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).