2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide

C23H20N2O7S — CID 43954961

About 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide

2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 43954961) has the molecular formula C23H20N2O7S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 43954961
• Molecular Formula: C23H20N2O7S
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.10
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: O=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc21)NCc1ccco1
• InChI: InChI=1S/C23H20N2O7S/c26-22(24-12-16-4-3-9-30-16)13-25-17-5-1-2-6-20(17)33(28,29)21(11-23(25)27)15-7-8-18-19(10-15)32-14-31-18/h1-10,21H,11-14H2,(H,24,26)
• InChIKey: PQBJKKRBEQKMQE-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide (CID 43954961) is 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide is O=C(CN1C(=O)CC(c2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc21)NCc1ccco1.

What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is PQBJKKRBEQKMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O7S/c26-22(24-12-16-4-3-9-30-16)13-25-17-5-1-2-6-20(17)33(28,29)21(11-23(25)27)15-7-8-18-19(10-15)32-14-31-18/h1-10,21H,11-14H2,(H,24,26).

What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide?

2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 468.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-yl)-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 43954961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).