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

C27H26FN3O2S2 — CID 2375793

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

2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 2375793) has the molecular formula C27H26FN3O2S2 and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 2375793
• Molecular Formula: C27H26FN3O2S2
• Molecular Weight: 507.66 g/mol
• Exact Mass: 507.15
• IUPAC Name: 2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
• SMILES: Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(F)c3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1
• InChI: InChI=1S/C27H26FN3O2S2/c1-15-7-9-17(3)21(11-15)31-26(33)24-20-10-8-16(2)12-22(20)35-25(24)30-27(31)34-14-23(32)29-19-6-4-5-18(28)13-19/h4-7,9,11,13,16H,8,10,12,14H2,1-3H3,(H,29,32)/t16-/m1/s1
• InChIKey: OGBWTOFCKRIXQB-MRXNPFEDSA-N
• XLogP: 6.06
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 2375793) is 2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(F)c3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)c1.

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

The InChIKey is OGBWTOFCKRIXQB-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H26FN3O2S2/c1-15-7-9-17(3)21(11-15)31-26(33)24-20-10-8-16(2)12-22(20)35-25(24)30-27(31)34-14-23(32)29-19-6-4-5-18(28)13-19/h4-7,9,11,13,16H,8,10,12,14H2,1-3H3,(H,29,32)/t16-/m1/s1.

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

2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 507.66 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R)-3-(2,5-dimethylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 2375793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).