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

C30H37ClN4O2S — CID 42799213

IUPAC2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)CN1C(=O)CSC(c2ccccc2Cl)c2c(C(C)(C)C)nn(-c3ccccc3C)c21
InChIInChI=1S/C30H37ClN4O2S/c1-6-7-12-17-32-24(36)18-34-25(37)19-38-27(21-14-9-10-15-22(21)31)26-28(30(3,4)5)33-35(29(26)34)23-16-11-8-13-20(23)2/h8-11,13-16,27H,6-7,12,17-19H2,1-5H3,(H,32,36)
InChIKeyQTDUZUVISDNNMI-UHFFFAOYSA-N
MW553.17 g/mol
LogP6.61
Rot. Bonds8

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

2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide (PubChem CID 42799213) has the molecular formula C30H37ClN4O2S and a molecular weight of 553.17 g/mol. Its IUPAC name is 2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide
PubChem CID42799213
Molecular FormulaC30H37ClN4O2S
Molecular Weight553.17 g/mol
Exact Mass552.23
IUPAC Name2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)CN1C(=O)CSC(c2ccccc2Cl)c2c(C(C)(C)C)nn(-c3ccccc3C)c21
InChIInChI=1S/C30H37ClN4O2S/c1-6-7-12-17-32-24(36)18-34-25(37)19-38-27(21-14-9-10-15-22(21)31)26-28(30(3,4)5)33-35(29(26)34)23-16-11-8-13-20(23)2/h8-11,13-16,27H,6-7,12,17-19H2,1-5H3,(H,32,36)
InChIKeyQTDUZUVISDNNMI-UHFFFAOYSA-N
XLogP6.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.17
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304938
2-[(4R)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304728
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-[(4R)-3-tert-butyl-1-(2-chlorophenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93289227
2-[(4S)-3-tert-butyl-4-(4-fluorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 93304869
2-[(4R)-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98444838
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304632
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
2-[(4S)-1,3-ditert-butyl-4-(2-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304687
2-[3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 83276131
2-[3-tert-butyl-1-(3-chlorophenyl)-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 42814000
2-[(4S)-3-tert-butyl-4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93305712

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide?
The IUPAC name of 2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide (CID 42799213) is 2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide.
What is the SMILES notation for 2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide?
The canonical SMILES for 2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide is CCCCCNC(=O)CN1C(=O)CSC(c2ccccc2Cl)c2c(C(C)(C)C)nn(-c3ccccc3C)c21.
What is the InChIKey of 2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide?
The InChIKey is QTDUZUVISDNNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O2S/c1-6-7-12-17-32-24(36)18-34-25(37)19-38-27(21-14-9-10-15-22(21)31)26-28(30(3,4)5)33-35(29(26)34)23-16-11-8-13-20(23)2/h8-11,13-16,27H,6-7,12,17-19H2,1-5H3,(H,32,36).
What are the key properties of 2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide?
2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide has a molecular weight of 553.17 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-4-(2-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-pentylacetamide is sourced from PubChem (CID 42799213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).