2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

C30H31FN4O3S2 — CID 83272523

About 2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 83272523) has the molecular formula C30H31FN4O3S2 and a molecular weight of 578.74 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 83272523
• Molecular Formula: C30H31FN4O3S2
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.18
• IUPAC Name: 2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CSC3c2cccs2)cc1
• InChI: InChI=1S/C30H31FN4O3S2/c1-30(2,3)28-26-27(23-6-5-15-39-23)40-18-25(37)34(17-24(36)32-16-19-7-9-20(31)10-8-19)29(26)35(33-28)21-11-13-22(38-4)14-12-21/h5-15,27H,16-18H2,1-4H3,(H,32,36)
• InChIKey: OEXIZIDPDNJOHU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 83272523) is 2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide?

The canonical SMILES for 2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is COc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccc(F)cc2)C(=O)CSC3c2cccs2)cc1.

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

The InChIKey is OEXIZIDPDNJOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O3S2/c1-30(2,3)28-26-27(23-6-5-15-39-23)40-18-25(37)34(17-24(36)32-16-19-7-9-20(31)10-8-19)29(26)35(33-28)21-11-13-22(38-4)14-12-21/h5-15,27H,16-18H2,1-4H3,(H,32,36).

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

2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 578.74 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 83272523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).