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

C26H31ClN4O2S2 — CID 42813914

IUPACN-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
SMILESCCC(C)NC(=O)CN1C(=O)CSC(c2cccs2)c2c(C(C)(C)C)nn(-c3cccc(Cl)c3)c21
InChIInChI=1S/C26H31ClN4O2S2/c1-6-16(2)28-20(32)14-30-21(33)15-35-23(19-11-8-12-34-19)22-24(26(3,4)5)29-31(25(22)30)18-10-7-9-17(27)13-18/h7-13,16,23H,6,14-15H2,1-5H3,(H,28,32)
InChIKeyMCYIFRGGFPIRFA-UHFFFAOYSA-N
MW531.15 g/mol
LogP5.97
Rot. Bonds6

About 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

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 (PubChem CID 42813914) has the molecular formula C26H31ClN4O2S2 and a molecular weight of 531.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID42813914
Molecular FormulaC26H31ClN4O2S2
Molecular Weight531.15 g/mol
Exact Mass530.16
IUPAC NameN-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
SMILESCCC(C)NC(=O)CN1C(=O)CSC(c2cccs2)c2c(C(C)(C)C)nn(-c3cccc(Cl)c3)c21
InChIInChI=1S/C26H31ClN4O2S2/c1-6-16(2)28-20(32)14-30-21(33)15-35-23(19-11-8-12-34-19)22-24(26(3,4)5)29-31(25(22)30)18-10-7-9-17(27)13-18/h7-13,16,23H,6,14-15H2,1-5H3,(H,28,32)
InChIKeyMCYIFRGGFPIRFA-UHFFFAOYSA-N
XLogP5.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.15
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-chlorophenyl)-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289249
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-[(2S)-butan-2-yl]-2-[(4R)-3-tert-butyl-4-(3-fluorophenyl)-1-(4-fluorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93142986
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-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 93289253
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
N-butan-2-yl-2-[3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 83273043
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
N-[(2S)-butan-2-yl]-2-[(4S)-3-tert-butyl-4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98376949
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
N-[(2S)-butan-2-yl]-2-[(4R)-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-3-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98422762

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)NC(=O)CN1C(=O)CSC(c2cccs2)c2c(C(C)(C)C)nn(-c3cccc(Cl)c3)c21.
What is the InChIKey of 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?
The InChIKey is MCYIFRGGFPIRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O2S2/c1-6-16(2)28-20(32)14-30-21(33)15-35-23(19-11-8-12-34-19)22-24(26(3,4)5)29-31(25(22)30)18-10-7-9-17(27)13-18/h7-13,16,23H,6,14-15H2,1-5H3,(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 531.15 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42813914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).