2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide

C33H28N4O6S — CID 98406431

About 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide

2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 98406431) has the molecular formula C33H28N4O6S and a molecular weight of 608.68 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 98406431
• Molecular Formula: C33H28N4O6S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.17
• IUPAC Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C33H28N4O6S/c1-40-24-12-10-23(11-13-24)37-33-30(31(35-37)21-6-3-2-4-7-21)32(22-9-14-26-27(16-22)43-20-42-26)44-19-29(39)36(33)18-28(38)34-17-25-8-5-15-41-25/h2-16,32H,17-20H2,1H3,(H,34,38)/t32-/m0/s1
• InChIKey: FZTWKNPLFQVEJG-YTTGMZPUSA-N
• XLogP: 5.36
• TPSA: 108.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (CID 98406431) is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@H]3c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is FZTWKNPLFQVEJG-YTTGMZPUSA-N. The full InChI is InChI=1S/C33H28N4O6S/c1-40-24-12-10-23(11-13-24)37-33-30(31(35-37)21-6-3-2-4-7-21)32(22-9-14-26-27(16-22)43-20-42-26)44-19-29(39)36(33)18-28(38)34-17-25-8-5-15-41-25/h2-16,32H,17-20H2,1H3,(H,34,38)/t32-/m0/s1.

What are the key properties of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide?

2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 608.68 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 98406431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).