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

C30H37FN4O2S — CID 93289222

IUPAC2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCC(C)C)C(=O)CS[C@H]3c2cccc(F)c2)c(C)c1
InChIInChI=1S/C30H37FN4O2S/c1-18(2)15-32-24(36)16-34-25(37)17-38-27(21-9-8-10-22(31)14-21)26-28(30(5,6)7)33-35(29(26)34)23-12-11-19(3)13-20(23)4/h8-14,18,27H,15-17H2,1-7H3,(H,32,36)/t27-/m0/s1
InChIKeyDAYUYJXARXADLM-MHZLTWQESA-N
MW536.72 g/mol
LogP5.87
Rot. Bonds6

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

2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (PubChem CID 93289222) has the molecular formula C30H37FN4O2S and a molecular weight of 536.72 g/mol. Its IUPAC name is 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
PubChem CID93289222
Molecular FormulaC30H37FN4O2S
Molecular Weight536.72 g/mol
Exact Mass536.26
IUPAC Name2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCC(C)C)C(=O)CS[C@H]3c2cccc(F)c2)c(C)c1
InChIInChI=1S/C30H37FN4O2S/c1-18(2)15-32-24(36)16-34-25(37)17-38-27(21-9-8-10-22(31)14-21)26-28(30(5,6)7)33-35(29(26)34)23-12-11-19(3)13-20(23)4/h8-14,18,27H,15-17H2,1-7H3,(H,32,36)/t27-/m0/s1
InChIKeyDAYUYJXARXADLM-MHZLTWQESA-N
XLogP5.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (CID 93289222) is 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)NCC(C)C)C(=O)CS[C@H]3c2cccc(F)c2)c(C)c1.
What is the InChIKey of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is DAYUYJXARXADLM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H37FN4O2S/c1-18(2)15-32-24(36)16-34-25(37)17-38-27(21-9-8-10-22(31)14-21)26-28(30(5,6)7)33-35(29(26)34)23-12-11-19(3)13-20(23)4/h8-14,18,27H,15-17H2,1-7H3,(H,32,36)/t27-/m0/s1.
What are the key properties of 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 536.72 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 93289222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).