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

C21H22N2O4S — CID 7932770

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

[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate (PubChem CID 7932770) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate
• PubChem CID: 7932770
• Molecular Formula: C21H22N2O4S
• Molecular Weight: 398.48 g/mol
• Exact Mass: 398.13
• IUPAC Name: [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate
• SMILES: COc1cccc(C(=O)O[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)c1
• InChI: InChI=1S/C21H22N2O4S/c1-11-7-8-15-16(9-11)28-20-17(15)19(24)22-18(23-20)12(2)27-21(25)13-5-4-6-14(10-13)26-3/h4-6,10-12H,7-9H2,1-3H3,(H,22,23,24)/t11-,12+/m0/s1
• InChIKey: DZBZKMLLYUUBRH-NWDGAFQWSA-N
• XLogP: 4.04
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.48
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate (CID 7932770) is [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate.

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

The canonical SMILES for [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)c1.

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

The InChIKey is DZBZKMLLYUUBRH-NWDGAFQWSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-11-7-8-15-16(9-11)28-20-17(15)19(24)22-18(23-20)12(2)27-21(25)13-5-4-6-14(10-13)26-3/h4-6,10-12H,7-9H2,1-3H3,(H,22,23,24)/t11-,12+/m0/s1.

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

[(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate has a molecular weight of 398.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] 3-methoxybenzoate is sourced from PubChem (CID 7932770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).