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

C20H20ClN3O2S — CID 8573450

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

N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 8573450) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 8573450
• Molecular Formula: C20H20ClN3O2S
• Molecular Weight: 401.92 g/mol
• Exact Mass: 401.10
• IUPAC Name: N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: CN(Cc1cccc(Cl)c1)C(=O)Cn1cnc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C20H20ClN3O2S/c1-23(10-13-5-4-6-14(21)9-13)17(25)11-24-12-22-19-18(20(24)26)15-7-2-3-8-16(15)27-19/h4-6,9,12H,2-3,7-8,10-11H2,1H3
• InChIKey: CIZIDXUMYUZXCU-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.92
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 8573450) is N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

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

The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is CN(Cc1cccc(Cl)c1)C(=O)Cn1cnc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is CIZIDXUMYUZXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c1-23(10-13-5-4-6-14(21)9-13)17(25)11-24-12-22-19-18(20(24)26)15-7-2-3-8-16(15)27-19/h4-6,9,12H,2-3,7-8,10-11H2,1H3.

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

N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 401.92 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-N-methyl-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 8573450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).