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

C24H26ClFN4O2S — CID 39968998

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

N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 39968998) has the molecular formula C24H26ClFN4O2S and a molecular weight of 489.02 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 39968998
• Molecular Formula: C24H26ClFN4O2S
• Molecular Weight: 489.02 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: C[C@@H]1CCc2c(sc3nc(CN4CCCC4)n(CC(=O)Nc4ccc(Cl)cc4F)c(=O)c23)C1
• InChI: InChI=1S/C24H26ClFN4O2S/c1-14-4-6-16-19(10-14)33-23-22(16)24(32)30(20(28-23)12-29-8-2-3-9-29)13-21(31)27-18-7-5-15(25)11-17(18)26/h5,7,11,14H,2-4,6,8-10,12-13H2,1H3,(H,27,31)/t14-/m1/s1
• InChIKey: LGECQWUOVMBFKR-CQSZACIVSA-N
• XLogP: 4.61
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.02
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide (CID 39968998) is N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

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

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is C[C@@H]1CCc2c(sc3nc(CN4CCCC4)n(CC(=O)Nc4ccc(Cl)cc4F)c(=O)c23)C1.

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

The InChIKey is LGECQWUOVMBFKR-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26ClFN4O2S/c1-14-4-6-16-19(10-14)33-23-22(16)24(32)30(20(28-23)12-29-8-2-3-9-29)13-21(31)27-18-7-5-15(25)11-17(18)26/h5,7,11,14H,2-4,6,8-10,12-13H2,1H3,(H,27,31)/t14-/m1/s1.

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

N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 489.02 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-2-[(7R)-7-methyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 39968998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).