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

C31H33ClN4O3S — CID 98439834

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

2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 98439834) has the molecular formula C31H33ClN4O3S and a molecular weight of 577.15 g/mol. Its IUPAC name is 2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 98439834
• Molecular Formula: C31H33ClN4O3S
• Molecular Weight: 577.15 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@@H]3c2cccc(Cl)c2)c(C)c1
• InChI: InChI=1S/C31H33ClN4O3S/c1-19-11-12-24(20(2)14-19)36-30-27(29(34-36)31(3,4)5)28(21-8-6-9-22(32)15-21)40-18-26(38)35(30)17-25(37)33-16-23-10-7-13-39-23/h6-15,28H,16-18H2,1-5H3,(H,33,37)/t28-/m1/s1
• InChIKey: BVUYMNAKOZXHBI-MUUNZHRXSA-N
• XLogP: 6.52
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.15
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide (CID 98439834) is 2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCc2ccco2)C(=O)CS[C@@H]3c2cccc(Cl)c2)c(C)c1.

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

The InChIKey is BVUYMNAKOZXHBI-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33ClN4O3S/c1-19-11-12-24(20(2)14-19)36-30-27(29(34-36)31(3,4)5)28(21-8-6-9-22(32)15-21)40-18-26(38)35(30)17-25(37)33-16-23-10-7-13-39-23/h6-15,28H,16-18H2,1-5H3,(H,33,37)/t28-/m1/s1.

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

2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 577.15 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 98439834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).