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

C20H19N3O4S — CID 7534751

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

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate (PubChem CID 7534751) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate.

Molecular Properties

• Compound Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
• PubChem CID: 7534751
• Molecular Formula: C20H19N3O4S
• Molecular Weight: 397.46 g/mol
• Exact Mass: 397.11
• IUPAC Name: (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate
• SMILES: CC(=O)Nc1ccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
• InChI: InChI=1S/C20H19N3O4S/c1-11(24)21-13-8-6-12(7-9-13)20(26)27-10-16-22-18(25)17-14-4-2-3-5-15(14)28-19(17)23-16/h6-9H,2-5,10H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: AMVOMWDBYUYRGY-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.46
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate (CID 7534751) is (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate.

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

The canonical SMILES for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.

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

The InChIKey is AMVOMWDBYUYRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-11(24)21-13-8-6-12(7-9-13)20(26)27-10-16-22-18(25)17-14-4-2-3-5-15(14)28-19(17)23-16/h6-9H,2-5,10H2,1H3,(H,21,24)(H,22,23,25).

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

(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate has a molecular weight of 397.46 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl 4-acetamidobenzoate is sourced from PubChem (CID 7534751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).