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

C34H31N5O3S — CID 42813846

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

2-[1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 42813846) has the molecular formula C34H31N5O3S and a molecular weight of 589.72 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 42813846
• Molecular Formula: C34H31N5O3S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2cccnc2)C(=O)CSC3c2cccc(C)c2)cc1
• InChI: InChI=1S/C34H31N5O3S/c1-23-8-6-12-26(18-23)33-31-32(25-10-4-3-5-11-25)37-39(27-13-15-28(42-2)16-14-27)34(31)38(30(41)22-43-33)21-29(40)36-20-24-9-7-17-35-19-24/h3-19,33H,20-22H2,1-2H3,(H,36,40)
• InChIKey: UBJQVZDFCKWVBY-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 42813846) is 2-[1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide.

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

The canonical SMILES for 2-[1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCc2cccnc2)C(=O)CSC3c2cccc(C)c2)cc1.

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

The InChIKey is UBJQVZDFCKWVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O3S/c1-23-8-6-12-26(18-23)33-31-32(25-10-4-3-5-11-25)37-39(27-13-15-28(42-2)16-14-27)34(31)38(30(41)22-43-33)21-29(40)36-20-24-9-7-17-35-19-24/h3-19,33H,20-22H2,1-2H3,(H,36,40).

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

2-[1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 589.72 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 42813846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).