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

C25H23N3O3S — CID 3389981

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

(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate (PubChem CID 3389981) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 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-anilinobenzoate.

Molecular Properties

• Compound Name: (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate
• PubChem CID: 3389981
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate
• SMILES: CC1CCc2c(sc3nc(COC(=O)c4ccccc4Nc4ccccc4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C25H23N3O3S/c1-15-11-12-18-20(13-15)32-24-22(18)23(29)27-21(28-24)14-31-25(30)17-9-5-6-10-19(17)26-16-7-3-2-4-8-16/h2-10,15,26H,11-14H2,1H3,(H,27,28,29)
• InChIKey: WKJXGKNNJVJBBK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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-anilinobenzoate?

The IUPAC name of (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate (CID 3389981) is (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate.

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-anilinobenzoate?

The canonical SMILES for (7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate is CC1CCc2c(sc3nc(COC(=O)c4ccccc4Nc4ccccc4)[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-anilinobenzoate?

The InChIKey is WKJXGKNNJVJBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-15-11-12-18-20(13-15)32-24-22(18)23(29)27-21(28-24)14-31-25(30)17-9-5-6-10-19(17)26-16-7-3-2-4-8-16/h2-10,15,26H,11-14H2,1H3,(H,27,28,29).

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-anilinobenzoate?

(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 2-anilinobenzoate has a molecular weight of 445.54 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 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-anilinobenzoate is sourced from PubChem (CID 3389981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).