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

C20H19FN2O3S — CID 7932936

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

[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate (PubChem CID 7932936) has the molecular formula C20H19FN2O3S and a molecular weight of 386.45 g/mol. Its IUPAC name is [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate.

Molecular Properties

• Compound Name: [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate
• PubChem CID: 7932936
• Molecular Formula: C20H19FN2O3S
• Molecular Weight: 386.45 g/mol
• Exact Mass: 386.11
• IUPAC Name: [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate
• SMILES: C[C@@H]1CCc2c(sc3nc([C@H](C)OC(=O)c4cccc(F)c4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C20H19FN2O3S/c1-10-6-7-14-15(8-10)27-19-16(14)18(24)22-17(23-19)11(2)26-20(25)12-4-3-5-13(21)9-12/h3-5,9-11H,6-8H2,1-2H3,(H,22,23,24)/t10-,11+/m1/s1
• InChIKey: DVJIOQYKYLAALC-MNOVXSKESA-N
• XLogP: 4.17
• TPSA: 72.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.45
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate (CID 7932936) is [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate.

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

The canonical SMILES for [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate is C[C@@H]1CCc2c(sc3nc([C@H](C)OC(=O)c4cccc(F)c4)[nH]c(=O)c23)C1.

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

The InChIKey is DVJIOQYKYLAALC-MNOVXSKESA-N. The full InChI is InChI=1S/C20H19FN2O3S/c1-10-6-7-14-15(8-10)27-19-16(14)18(24)22-17(23-19)11(2)26-20(25)12-4-3-5-13(21)9-12/h3-5,9-11H,6-8H2,1-2H3,(H,22,23,24)/t10-,11+/m1/s1.

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

[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate has a molecular weight of 386.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-fluorobenzoate is sourced from PubChem (CID 7932936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).