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

C28H36N4O2S2 — CID 93289166

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

N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 93289166) has the molecular formula C28H36N4O2S2 and a molecular weight of 524.76 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• PubChem CID: 93289166
• Molecular Formula: C28H36N4O2S2
• Molecular Weight: 524.76 g/mol
• Exact Mass: 524.23
• IUPAC Name: N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
• SMILES: CC[C@@H](C)NC(=O)CN1C(=O)CS[C@@H](c2ccsc2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3C)c21
• InChI: InChI=1S/C28H36N4O2S2/c1-8-19(4)29-22(33)14-31-23(34)16-36-25(20-11-12-35-15-20)24-26(28(5,6)7)30-32(27(24)31)21-10-9-17(2)13-18(21)3/h9-13,15,19,25H,8,14,16H2,1-7H3,(H,29,33)/t19-,25+/m1/s1
• InChIKey: ZKMBDIFXKYOSGC-CLOONOSVSA-N
• XLogP: 5.93
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.76
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 93289166) is N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

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

The canonical SMILES for N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is CC[C@@H](C)NC(=O)CN1C(=O)CS[C@@H](c2ccsc2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3C)c21.

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

The InChIKey is ZKMBDIFXKYOSGC-CLOONOSVSA-N. The full InChI is InChI=1S/C28H36N4O2S2/c1-8-19(4)29-22(33)14-31-23(34)16-36-25(20-11-12-35-15-20)24-26(28(5,6)7)30-32(27(24)31)21-10-9-17(2)13-18(21)3/h9-13,15,19,25H,8,14,16H2,1-7H3,(H,29,33)/t19-,25+/m1/s1.

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

N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 524.76 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 93289166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).