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

C21H30N4O3S2 — CID 42812918

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

2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide (PubChem CID 42812918) has the molecular formula C21H30N4O3S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide
• PubChem CID: 42812918
• Molecular Formula: C21H30N4O3S2
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.18
• IUPAC Name: 2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CN1C(=O)CSC(c2ccsc2)c2c(C(C)(C)C)nn(C)c21
• InChI: InChI=1S/C21H30N4O3S2/c1-21(2,3)19-17-18(14-7-10-29-12-14)30-13-16(27)25(20(17)24(4)23-19)11-15(26)22-8-6-9-28-5/h7,10,12,18H,6,8-9,11,13H2,1-5H3,(H,22,26)
• InChIKey: QGWQAPNGSVEBJT-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	3.10
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-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide (CID 42812918) is 2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide.

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

The canonical SMILES for 2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1C(=O)CSC(c2ccsc2)c2c(C(C)(C)C)nn(C)c21.

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

The InChIKey is QGWQAPNGSVEBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S2/c1-21(2,3)19-17-18(14-7-10-29-12-14)30-13-16(27)25(20(17)24(4)23-19)11-15(26)22-8-6-9-28-5/h7,10,12,18H,6,8-9,11,13H2,1-5H3,(H,22,26).

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

2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide has a molecular weight of 450.63 g/mol, XLogP of 3.10, 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-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 42812918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).