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

C31H34N4O2S2 — CID 42798962

IUPAC2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CSC(c3ccsc3)c3c(C(C)(C)C)nn(-c4ccc(C)cc4C)c32)cc1
InChIInChI=1S/C31H34N4O2S2/c1-19-7-10-23(11-8-19)32-25(36)16-34-26(37)18-39-28(22-13-14-38-17-22)27-29(31(4,5)6)33-35(30(27)34)24-12-9-20(2)15-21(24)3/h7-15,17,28H,16,18H2,1-6H3,(H,32,36)
InChIKeyVSXWXMNGHZKJGR-UHFFFAOYSA-N
MW558.77 g/mol
LogP6.96
Rot. Bonds5

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

2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide (PubChem CID 42798962) has the molecular formula C31H34N4O2S2 and a molecular weight of 558.77 g/mol. Its IUPAC name is 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide
PubChem CID42798962
Molecular FormulaC31H34N4O2S2
Molecular Weight558.77 g/mol
Exact Mass558.21
IUPAC Name2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)CSC(c3ccsc3)c3c(C(C)(C)C)nn(-c4ccc(C)cc4C)c32)cc1
InChIInChI=1S/C31H34N4O2S2/c1-19-7-10-23(11-8-19)32-25(36)16-34-26(37)18-39-28(22-13-14-38-17-22)27-29(31(4,5)6)33-35(30(27)34)24-12-9-20(2)15-21(24)3/h7-15,17,28H,16,18H2,1-6H3,(H,32,36)
InChIKeyVSXWXMNGHZKJGR-UHFFFAOYSA-N
XLogP6.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.77
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[(2R)-butan-2-yl]-2-[(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93289166
2-[(4S)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289222
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-tert-butyl-1-(4-methylphenyl)-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98440014
2-[(4S)-3-tert-butyl-1-(3-chlorophenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289253
N-[(2R)-butan-2-yl]-2-[(4S)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377108
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
N-[2-(dimethylamino)ethyl]-2-[(4S)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98164818
2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 98439834
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-[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
2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methylbutan-2-yl)acetamide
CID 42798984

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide (CID 42798962) is 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)CSC(c3ccsc3)c3c(C(C)(C)C)nn(-c4ccc(C)cc4C)c32)cc1.
What is the InChIKey of 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is VSXWXMNGHZKJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2S2/c1-19-7-10-23(11-8-19)32-25(36)16-34-26(37)18-39-28(22-13-14-38-17-22)27-29(31(4,5)6)33-35(30(27)34)24-12-9-20(2)15-21(24)3/h7-15,17,28H,16,18H2,1-6H3,(H,32,36).
What are the key properties of 2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide?
2-[3-tert-butyl-1-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 558.77 g/mol, XLogP of 6.96, 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-(2,4-dimethylphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 42798962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).