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

C28H27ClN4O3S2 — CID 98424775

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

2-[(4R)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 98424775) has the molecular formula C28H27ClN4O3S2 and a molecular weight of 567.14 g/mol. Its IUPAC name is 2-[(4R)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 98424775
• Molecular Formula: C28H27ClN4O3S2
• Molecular Weight: 567.14 g/mol
• Exact Mass: 566.12
• IUPAC Name: 2-[(4R)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CN1C(=O)CS[C@@H](c2cccs2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21
• InChI: InChI=1S/C28H27ClN4O3S2/c1-36-15-8-14-30-23(34)17-32-24(35)18-38-27(22-13-7-16-37-22)25-26(19-9-3-2-4-10-19)31-33(28(25)32)21-12-6-5-11-20(21)29/h2-7,9-13,16,27H,8,14-15,17-18H2,1H3,(H,30,34)/t27-/m0/s1
• InChIKey: CCLMCZAKOWDABM-MHZLTWQESA-N
• XLogP: 5.58
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.14
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (CID 98424775) is 2-[(4R)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-[(4R)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1C(=O)CS[C@@H](c2cccs2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21.

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

The InChIKey is CCLMCZAKOWDABM-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27ClN4O3S2/c1-36-15-8-14-30-23(34)17-32-24(35)18-38-27(22-13-7-16-37-22)25-26(19-9-3-2-4-10-19)31-33(28(25)32)21-12-6-5-11-20(21)29/h2-7,9-13,16,27H,8,14-15,17-18H2,1H3,(H,30,34)/t27-/m0/s1.

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

2-[(4R)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 567.14 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 98424775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).