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

C29H29ClN4O4S2 — CID 98438560

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

2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 98438560) has the molecular formula C29H29ClN4O4S2 and a molecular weight of 597.16 g/mol. Its IUPAC name is 2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 98438560
• Molecular Formula: C29H29ClN4O4S2
• Molecular Weight: 597.16 g/mol
• Exact Mass: 596.13
• IUPAC Name: 2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-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(-c3ccc(Cl)cc3)nn(-c3ccc(OC)cc3)c21
• InChI: InChI=1S/C29H29ClN4O4S2/c1-37-15-4-14-31-24(35)17-33-25(36)18-40-28(23-5-3-16-39-23)26-27(19-6-8-20(30)9-7-19)32-34(29(26)33)21-10-12-22(38-2)13-11-21/h3,5-13,16,28H,4,14-15,17-18H2,1-2H3,(H,31,35)/t28-/m0/s1
• InChIKey: WZQLLXHFUJUWKU-NDEPHWFRSA-N
• XLogP: 5.58
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.16
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide (CID 98438560) is 2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-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)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-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(-c3ccc(Cl)cc3)nn(-c3ccc(OC)cc3)c21.

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

The InChIKey is WZQLLXHFUJUWKU-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H29ClN4O4S2/c1-37-15-4-14-31-24(35)17-33-25(36)18-40-28(23-5-3-16-39-23)26-27(19-6-8-20(30)9-7-19)32-34(29(26)33)21-10-12-22(38-2)13-11-21/h3,5-13,16,28H,4,14-15,17-18H2,1-2H3,(H,31,35)/t28-/m0/s1.

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

2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 597.16 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-(4-chlorophenyl)-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 98438560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).