2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide

C29H29ClN4O2S2 — CID 98426154

About 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide

2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (PubChem CID 98426154) has the molecular formula C29H29ClN4O2S2 and a molecular weight of 565.16 g/mol. Its IUPAC name is 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
• PubChem CID: 98426154
• Molecular Formula: C29H29ClN4O2S2
• Molecular Weight: 565.16 g/mol
• Exact Mass: 564.14
• IUPAC Name: 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
• SMILES: Cc1ccccc1-n1nc(-c2cccs2)c2c1N(CC(=O)NCC(C)C)C(=O)CS[C@@H]2c1cccc(Cl)c1
• InChI: InChI=1S/C29H29ClN4O2S2/c1-18(2)15-31-24(35)16-33-25(36)17-38-28(20-9-6-10-21(30)14-20)26-27(23-12-7-13-37-23)32-34(29(26)33)22-11-5-4-8-19(22)3/h4-14,18,28H,15-17H2,1-3H3,(H,31,35)/t28-/m1/s1
• InChIKey: FGNMZHBIKHJQOX-MUUNZHRXSA-N
• XLogP: 6.50
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.16
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (CID 98426154) is 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is Cc1ccccc1-n1nc(-c2cccs2)c2c1N(CC(=O)NCC(C)C)C(=O)CS[C@@H]2c1cccc(Cl)c1.

What is the InChIKey of 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?

The InChIKey is FGNMZHBIKHJQOX-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H29ClN4O2S2/c1-18(2)15-31-24(35)16-33-25(36)17-38-28(20-9-6-10-21(30)14-20)26-27(23-12-7-13-37-23)32-34(29(26)33)22-11-5-4-8-19(22)3/h4-14,18,28H,15-17H2,1-3H3,(H,31,35)/t28-/m1/s1.

What are the key properties of 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?

2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 565.16 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 98426154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).