[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate

C21H27N3O4S — CID 7727781

About [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate

[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 7727781) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate
• PubChem CID: 7727781
• Molecular Formula: C21H27N3O4S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate
• SMILES: C[C@H]1CCc2c(sc3nc([C@H](C)OC(=O)CN4CCCCCC4=O)[nH]c(=O)c23)C1
• InChI: InChI=1S/C21H27N3O4S/c1-12-7-8-14-15(10-12)29-21-18(14)20(27)22-19(23-21)13(2)28-17(26)11-24-9-5-3-4-6-16(24)25/h12-13H,3-11H2,1-2H3,(H,22,23,27)/t12-,13-/m0/s1
• InChIKey: VUXNZWAGHZOSCN-STQMWFEESA-N
• XLogP: 3.12
• TPSA: 92.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate?

The IUPAC name of [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate (CID 7727781) is [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate.

What is the SMILES notation for [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate?

The canonical SMILES for [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate is C[C@H]1CCc2c(sc3nc([C@H](C)OC(=O)CN4CCCCCC4=O)[nH]c(=O)c23)C1.

What is the InChIKey of [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate?

The InChIKey is VUXNZWAGHZOSCN-STQMWFEESA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-12-7-8-14-15(10-12)29-21-18(14)20(27)22-19(23-21)13(2)28-17(26)11-24-9-5-3-4-6-16(24)25/h12-13H,3-11H2,1-2H3,(H,22,23,27)/t12-,13-/m0/s1.

What are the key properties of [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate?

[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 417.53 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7727781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).