2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide

C23H34N4O2S2 — CID 42812573

IUPAC2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CSC(c2cccs2)c2c(C(C)(C)C)nn(C(C)(C)C)c21
InChIInChI=1S/C23H34N4O2S2/c1-8-11-24-16(28)13-26-17(29)14-31-19(15-10-9-12-30-15)18-20(22(2,3)4)25-27(21(18)26)23(5,6)7/h9-10,12,19H,8,11,13-14H2,1-7H3,(H,24,28)
InChIKeyKKEPATAUWVCYCE-UHFFFAOYSA-N
MW462.69 g/mol
LogP4.69
Rot. Bonds5

About 2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide

2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide (PubChem CID 42812573) has the molecular formula C23H34N4O2S2 and a molecular weight of 462.69 g/mol. Its IUPAC name is 2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide.

Molecular Properties

Compound Name2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide
PubChem CID42812573
Molecular FormulaC23H34N4O2S2
Molecular Weight462.69 g/mol
Exact Mass462.21
IUPAC Name2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CSC(c2cccs2)c2c(C(C)(C)C)nn(C(C)(C)C)c21
InChIInChI=1S/C23H34N4O2S2/c1-8-11-24-16(28)13-26-17(29)14-31-19(15-10-9-12-30-15)18-20(22(2,3)4)25-27(21(18)26)23(5,6)7/h9-10,12,19H,8,11,13-14H2,1-7H3,(H,24,28)
InChIKeyKKEPATAUWVCYCE-UHFFFAOYSA-N
XLogP4.69
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.69
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(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-[(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)-1,3-ditert-butyl-4-(2-chlorophenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304728
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-[(4R)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 93305548
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-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 83289464
2-[(4S)-1,3-ditert-butyl-4-(2-methoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 93305716
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-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-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide?
The IUPAC name of 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) is 2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide.
What is the SMILES notation for 2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide?
The canonical SMILES for 2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide is CCCNC(=O)CN1C(=O)CSC(c2cccs2)c2c(C(C)(C)C)nn(C(C)(C)C)c21.
What is the InChIKey of 2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide?
The InChIKey is KKEPATAUWVCYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2S2/c1-8-11-24-16(28)13-26-17(29)14-31-19(15-10-9-12-30-15)18-20(22(2,3)4)25-27(21(18)26)23(5,6)7/h9-10,12,19H,8,11,13-14H2,1-7H3,(H,24,28).
What are the key properties of 2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide?
2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide has a molecular weight of 462.69 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-ditert-butyl-7-oxo-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-propylacetamide is sourced from PubChem (CID 42812573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).