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

C21H22ClN3O2S — CID 8576499

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

N-[(3-chlorophenyl)methyl]-N-methyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 8576499) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-methyl-2-[(7R)-7-methyl-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-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 8576499
• Molecular Formula: C21H22ClN3O2S
• Molecular Weight: 415.95 g/mol
• Exact Mass: 415.11
• IUPAC Name: N-[(3-chlorophenyl)methyl]-N-methyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: C[C@@H]1CCc2c(sc3ncn(CC(=O)N(C)Cc4cccc(Cl)c4)c(=O)c23)C1
• InChI: InChI=1S/C21H22ClN3O2S/c1-13-6-7-16-17(8-13)28-20-19(16)21(27)25(12-23-20)11-18(26)24(2)10-14-4-3-5-15(22)9-14/h3-5,9,12-13H,6-8,10-11H2,1-2H3/t13-/m1/s1
• InChIKey: WGJCNTBUCZYBHG-CYBMUJFWSA-N
• XLogP: 3.89
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.95
LogP ≤ 5	3.89
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-[(7R)-7-methyl-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-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 8576499) is N-[(3-chlorophenyl)methyl]-N-methyl-2-[(7R)-7-methyl-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-[(7R)-7-methyl-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-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is C[C@@H]1CCc2c(sc3ncn(CC(=O)N(C)Cc4cccc(Cl)c4)c(=O)c23)C1.

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

The InChIKey is WGJCNTBUCZYBHG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-13-6-7-16-17(8-13)28-20-19(16)21(27)25(12-23-20)11-18(26)24(2)10-14-4-3-5-15(22)9-14/h3-5,9,12-13H,6-8,10-11H2,1-2H3/t13-/m1/s1.

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

N-[(3-chlorophenyl)methyl]-N-methyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 415.95 g/mol, XLogP of 3.89, 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-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 8576499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).