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

C22H23F2N3O3S — CID 55398246

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

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 55398246) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• PubChem CID: 55398246
• Molecular Formula: C22H23F2N3O3S
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.14
• IUPAC Name: N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
• SMILES: CC1CCc2c(sc3ncn(CC(=O)NCCc4ccc(OC(F)F)cc4)c(=O)c23)C1
• InChI: InChI=1S/C22H23F2N3O3S/c1-13-2-7-16-17(10-13)31-20-19(16)21(29)27(12-26-20)11-18(28)25-9-8-14-3-5-15(6-4-14)30-22(23)24/h3-6,12-13,22H,2,7-11H2,1H3,(H,25,28)
• InChIKey: UMQVOPXPYYJWAA-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 55398246) is N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(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-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?

The canonical SMILES for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is CC1CCc2c(sc3ncn(CC(=O)NCCc4ccc(OC(F)F)cc4)c(=O)c23)C1.

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

The InChIKey is UMQVOPXPYYJWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-13-2-7-16-17(10-13)31-20-19(16)21(29)27(12-26-20)11-18(28)25-9-8-14-3-5-15(6-4-14)30-22(23)24/h3-6,12-13,22H,2,7-11H2,1H3,(H,25,28).

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

N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 447.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 55398246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).