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

C20H22N2O4S — CID 7839164

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

[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-(furan-2-yl)propanoate (PubChem CID 7839164) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 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-(furan-2-yl)propanoate.

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-(furan-2-yl)propanoate
• PubChem CID: 7839164
• Molecular Formula: C20H22N2O4S
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.13
• 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-(furan-2-yl)propanoate
• SMILES: C[C@@H]1CCc2c(sc3nc([C@H](C)OC(=O)CCc4ccco4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C20H22N2O4S/c1-11-5-7-14-15(10-11)27-20-17(14)19(24)21-18(22-20)12(2)26-16(23)8-6-13-4-3-9-25-13/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,21,22,24)/t11-,12+/m1/s1
• InChIKey: JOPFNRCQEADZNX-NEPJUHHUSA-N
• XLogP: 3.94
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(furan-2-yl)propanoate?

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-(furan-2-yl)propanoate (CID 7839164) is [(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-(furan-2-yl)propanoate.

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-(furan-2-yl)propanoate?

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-(furan-2-yl)propanoate is C[C@@H]1CCc2c(sc3nc([C@H](C)OC(=O)CCc4ccco4)[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-(furan-2-yl)propanoate?

The InChIKey is JOPFNRCQEADZNX-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-11-5-7-14-15(10-11)27-20-17(14)19(24)21-18(22-20)12(2)26-16(23)8-6-13-4-3-9-25-13/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,21,22,24)/t11-,12+/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-(furan-2-yl)propanoate?

[(1S)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-(furan-2-yl)propanoate has a molecular weight of 386.47 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(furan-2-yl)propanoate is sourced from PubChem (CID 7839164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).