2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid

C25H27N3O3S — CID 42812345

IUPAC2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
SMILESCc1ccccc1C1SCC(=O)N(CC(=O)O)c2c1c(-c1ccccc1)nn2C(C)(C)C
InChIInChI=1S/C25H27N3O3S/c1-16-10-8-9-13-18(16)23-21-22(17-11-6-5-7-12-17)26-28(25(2,3)4)24(21)27(14-20(30)31)19(29)15-32-23/h5-13,23H,14-15H2,1-4H3,(H,30,31)
InChIKeyKTZYUQBQITVFEW-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.87
Rot. Bonds4

About 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid

2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid (PubChem CID 42812345) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
PubChem CID42812345
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
SMILESCc1ccccc1C1SCC(=O)N(CC(=O)O)c2c1c(-c1ccccc1)nn2C(C)(C)C
InChIInChI=1S/C25H27N3O3S/c1-16-10-8-9-13-18(16)23-21-22(17-11-6-5-7-12-17)26-28(25(2,3)4)24(21)27(14-20(30)31)19(29)15-32-23/h5-13,23H,14-15H2,1-4H3,(H,30,31)
InChIKeyKTZYUQBQITVFEW-UHFFFAOYSA-N
XLogP4.87
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,3-dimethylphenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812336
2-[1-tert-butyl-4-(2-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 91635399
2-[1-tert-butyl-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 42814107
2-[1-(2,3-dimethylphenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812332
2-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98441170
2-[1-tert-butyl-4-(2,5-dimethoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 42812787
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
2-[1,4-bis(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42799054
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
2-[(4S)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150758
2-[(4R)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 98150755
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
The IUPAC name of 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid (CID 42812345) is 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid.
What is the SMILES notation for 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
The canonical SMILES for 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid is Cc1ccccc1C1SCC(=O)N(CC(=O)O)c2c1c(-c1ccccc1)nn2C(C)(C)C.
What is the InChIKey of 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
The InChIKey is KTZYUQBQITVFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-16-10-8-9-13-18(16)23-21-22(17-11-6-5-7-12-17)26-28(25(2,3)4)24(21)27(14-20(30)31)19(29)15-32-23/h5-13,23H,14-15H2,1-4H3,(H,30,31).
What are the key properties of 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid has a molecular weight of 449.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid is sourced from PubChem (CID 42812345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).