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

C26H22N2O4S — CID 3895761

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

(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate (PubChem CID 3895761) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate.

Molecular Properties

• Compound Name: (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate
• PubChem CID: 3895761
• Molecular Formula: C26H22N2O4S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.13
• IUPAC Name: (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate
• SMILES: CC1CCc2c(sc3nc(COC(=O)c4ccccc4C(=O)c4ccccc4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C26H22N2O4S/c1-15-11-12-19-20(13-15)33-25-22(19)24(30)27-21(28-25)14-32-26(31)18-10-6-5-9-17(18)23(29)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,27,28,30)
• InChIKey: KPYFHJVQXQPCHL-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 89.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate (CID 3895761) is (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate.

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

The canonical SMILES for (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate is CC1CCc2c(sc3nc(COC(=O)c4ccccc4C(=O)c4ccccc4)[nH]c(=O)c23)C1.

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

The InChIKey is KPYFHJVQXQPCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-15-11-12-19-20(13-15)33-25-22(19)24(30)27-21(28-25)14-32-26(31)18-10-6-5-9-17(18)23(29)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,27,28,30).

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

(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate has a molecular weight of 458.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-benzoylbenzoate is sourced from PubChem (CID 3895761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).