2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide

C30H32N4O2S2 — CID 42813037

IUPAC2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCC(C)C)C(=O)CSC3c2sccc2C)cc1
InChIInChI=1S/C30H32N4O2S2/c1-19(2)16-31-24(35)17-33-25(36)18-38-29(28-21(4)14-15-37-28)26-27(22-8-6-5-7-9-22)32-34(30(26)33)23-12-10-20(3)11-13-23/h5-15,19,29H,16-18H2,1-4H3,(H,31,35)
InChIKeyZUXQURPXGUKAQK-UHFFFAOYSA-N
MW544.75 g/mol
LogP6.16
Rot. Bonds7

About 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide

2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (PubChem CID 42813037) has the molecular formula C30H32N4O2S2 and a molecular weight of 544.75 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
PubChem CID42813037
Molecular FormulaC30H32N4O2S2
Molecular Weight544.75 g/mol
Exact Mass544.20
IUPAC Name2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCC(C)C)C(=O)CSC3c2sccc2C)cc1
InChIInChI=1S/C30H32N4O2S2/c1-19(2)16-31-24(35)17-33-25(36)18-38-29(28-21(4)14-15-37-28)26-27(22-8-6-5-7-9-22)32-34(30(26)33)23-12-10-20(3)11-13-23/h5-15,19,29H,16-18H2,1-4H3,(H,31,35)
InChIKeyZUXQURPXGUKAQK-UHFFFAOYSA-N
XLogP6.16
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-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

Related Compounds

2-[1-(4-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812311
N-cyclopropyl-2-[(4R)-1-(4-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93289092
2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 98284500
2-[3-(4-chlorophenyl)-4-(2-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 71957090
N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 42813771
2-[1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 42813044
N-[(4-fluorophenyl)methyl]-2-[1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 46136976
N-[(2S)-butan-2-yl]-2-[(4R)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377045
N-butan-2-yl-2-[1-(4-fluorophenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 42799088
2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 98418907
2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 98426154
2-[4-(2-fluorophenyl)-7-oxo-1,3-diphenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 42812631

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide (CID 42813037) is 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is Cc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)NCC(C)C)C(=O)CSC3c2sccc2C)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is ZUXQURPXGUKAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2S2/c1-19(2)16-31-24(35)17-33-25(36)18-38-29(28-21(4)14-15-37-28)26-27(22-8-6-5-7-9-22)32-34(30(26)33)23-12-10-20(3)11-13-23/h5-15,19,29H,16-18H2,1-4H3,(H,31,35).
What are the key properties of 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide?
2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 544.75 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 42813037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).