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

C21H22N2O5S — CID 2421433

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

[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate (PubChem CID 2421433) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate.

Molecular Properties

• Compound Name: [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate
• PubChem CID: 2421433
• Molecular Formula: C21H22N2O5S
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.12
• IUPAC Name: [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate
• SMILES: COc1cccc(OC)c1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3
• InChI: InChI=1S/C21H22N2O5S/c1-11-7-8-12-15(9-11)29-20-17(12)19(24)22-16(23-20)10-28-21(25)18-13(26-2)5-4-6-14(18)27-3/h4-6,11H,7-10H2,1-3H3,(H,22,23,24)/t11-/m0/s1
• InChIKey: WDHIPCSPVIFCNI-NSHDSACASA-N
• XLogP: 3.48
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate (CID 2421433) is [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate.

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

The canonical SMILES for [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3.

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

The InChIKey is WDHIPCSPVIFCNI-NSHDSACASA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-11-7-8-12-15(9-11)29-20-17(12)19(24)22-16(23-20)10-28-21(25)18-13(26-2)5-4-6-14(18)27-3/h4-6,11H,7-10H2,1-3H3,(H,22,23,24)/t11-/m0/s1.

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

[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate has a molecular weight of 414.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl 2,6-dimethoxybenzoate is sourced from PubChem (CID 2421433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).