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

C29H29FN4O2S2 — CID 42799139

IUPAC2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)Nc2ccc(F)cc2)C(=O)CSC3c2cccs2)cc1
InChIInChI=1S/C29H29FN4O2S2/c1-18-7-13-21(14-8-18)34-28-25(27(32-34)29(2,3)4)26(22-6-5-15-37-22)38-17-24(36)33(28)16-23(35)31-20-11-9-19(30)10-12-20/h5-15,26H,16-17H2,1-4H3,(H,31,35)
InChIKeyLZQLQMCJTJYNAS-UHFFFAOYSA-N
MW548.71 g/mol
LogP6.49
Rot. Bonds5

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

2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 42799139) has the molecular formula C29H29FN4O2S2 and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide
PubChem CID42799139
Molecular FormulaC29H29FN4O2S2
Molecular Weight548.71 g/mol
Exact Mass548.17
IUPAC Name2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)Nc2ccc(F)cc2)C(=O)CSC3c2cccs2)cc1
InChIInChI=1S/C29H29FN4O2S2/c1-18-7-13-21(14-8-18)34-28-25(27(32-34)29(2,3)4)26(22-6-5-15-37-22)38-17-24(36)33(28)16-23(35)31-20-11-9-19(30)10-12-20/h5-15,26H,16-17H2,1-4H3,(H,31,35)
InChIKeyLZQLQMCJTJYNAS-UHFFFAOYSA-N
XLogP6.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 93289160
2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide
CID 42799146
2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 83272523
2-[(4R)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98426427
2-[(4S)-3-tert-butyl-4-(2,4-difluorophenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98426428
2-[(4S)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289251
N-butan-2-yl-2-[3-tert-butyl-1-(3-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 42813914
2-[(4S)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289249
(4R)-3-tert-butyl-1-(4-methoxyphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93289135
2-[(4R)-3-tert-butyl-4-(2-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289212
2-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304700
2-[(4S)-3-tert-butyl-1-(4-fluorophenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93305347

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide (CID 42799139) is 2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide is Cc1ccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)Nc2ccc(F)cc2)C(=O)CSC3c2cccs2)cc1.
What is the InChIKey of 2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is LZQLQMCJTJYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2S2/c1-18-7-13-21(14-8-18)34-28-25(27(32-34)29(2,3)4)26(22-6-5-15-37-22)38-17-24(36)33(28)16-23(35)31-20-11-9-19(30)10-12-20/h5-15,26H,16-17H2,1-4H3,(H,31,35).
What are the key properties of 2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide?
2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 548.71 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 42799139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).