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

C25H30N4O3S2 — CID 42799146

IUPAC2-[3-tert-butyl-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide
SMILESCCONC(=O)CN1C(=O)CSC(c2cccs2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3)c21
InChIInChI=1S/C25H30N4O3S2/c1-6-32-27-19(30)14-28-20(31)15-34-22(18-8-7-13-33-18)21-23(25(3,4)5)26-29(24(21)28)17-11-9-16(2)10-12-17/h7-13,22H,6,14-15H2,1-5H3,(H,27,30)
InChIKeyJXAORAHIXZMHIA-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.78
Rot. Bonds6

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-ethoxyacetamide

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 (PubChem CID 42799146) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 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-ethoxyacetamide.

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-ethoxyacetamide
PubChem CID42799146
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
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-ethoxyacetamide
SMILESCCONC(=O)CN1C(=O)CSC(c2cccs2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3)c21
InChIInChI=1S/C25H30N4O3S2/c1-6-32-27-19(30)14-28-20(31)15-34-22(18-8-7-13-33-18)21-23(25(3,4)5)26-29(24(21)28)17-11-9-16(2)10-12-17/h7-13,22H,6,14-15H2,1-5H3,(H,27,30)
InChIKeyJXAORAHIXZMHIA-UHFFFAOYSA-N
XLogP4.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(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-[(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-[(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-[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
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-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide
CID 42812573
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-(3-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289249
N-[(2R)-butan-2-yl]-2-[(4S)-3-tert-butyl-1-(2-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93305025
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98161121
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-1-(4-methylphenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide?
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-ethoxyacetamide (CID 42799146) 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-ethoxyacetamide.
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-ethoxyacetamide?
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-ethoxyacetamide is CCONC(=O)CN1C(=O)CSC(c2cccs2)c2c(C(C)(C)C)nn(-c3ccc(C)cc3)c21.
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-ethoxyacetamide?
The InChIKey is JXAORAHIXZMHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-6-32-27-19(30)14-28-20(31)15-34-22(18-8-7-13-33-18)21-23(25(3,4)5)26-29(24(21)28)17-11-9-16(2)10-12-17/h7-13,22H,6,14-15H2,1-5H3,(H,27,30).
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-ethoxyacetamide?
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 has a molecular weight of 498.67 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-ethoxyacetamide is sourced from PubChem (CID 42799146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).