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

C22H32N4O2S2 — CID 42798984

IUPAC2-(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
SMILESCC(C)C(C)NC(=O)CN1C(=O)CSC(c2ccsc2)c2c(C(C)(C)C)nn(C)c21
InChIInChI=1S/C22H32N4O2S2/c1-13(2)14(3)23-16(27)10-26-17(28)12-30-19(15-8-9-29-11-15)18-20(22(4,5)6)24-25(7)21(18)26/h8-9,11,13-14,19H,10,12H2,1-7H3,(H,23,27)
InChIKeyVEEWICGXAQQHLE-UHFFFAOYSA-N
MW448.66 g/mol
LogP4.11
Rot. Bonds5

About 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

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 (PubChem CID 42798984) has the molecular formula C22H32N4O2S2 and a molecular weight of 448.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID42798984
Molecular FormulaC22H32N4O2S2
Molecular Weight448.66 g/mol
Exact Mass448.20
IUPAC Name2-(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
SMILESCC(C)C(C)NC(=O)CN1C(=O)CSC(c2ccsc2)c2c(C(C)(C)C)nn(C)c21
InChIInChI=1S/C22H32N4O2S2/c1-13(2)14(3)23-16(27)10-26-17(28)12-30-19(15-8-9-29-11-15)18-20(22(4,5)6)24-25(7)21(18)26/h8-9,11,13-14,19H,10,12H2,1-7H3,(H,23,27)
InChIKeyVEEWICGXAQQHLE-UHFFFAOYSA-N
XLogP4.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-tert-butyl-1-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methoxypropyl)acetamide
CID 42812918
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-[(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-[3-tert-butyl-1-(4-methoxyphenyl)-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
CID 42799204
2-[3-tert-butyl-1-methyl-4-(3-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 42813874
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
2-[3-tert-butyl-1-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 42812805
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-[3-tert-butyl-1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
CID 42799162
(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-(4-methoxyphenyl)-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 98444427
2-[3-tert-butyl-4-(3-chlorophenyl)-1-methyl-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(furan-2-ylmethyl)acetamide
CID 42812586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(C)NC(=O)CN1C(=O)CSC(c2ccsc2)c2c(C(C)(C)C)nn(C)c21.
What is the InChIKey of 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?
The InChIKey is VEEWICGXAQQHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S2/c1-13(2)14(3)23-16(27)10-26-17(28)12-30-19(15-8-9-29-11-15)18-20(22(4,5)6)24-25(7)21(18)26/h8-9,11,13-14,19H,10,12H2,1-7H3,(H,23,27).
What are the key properties of 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?
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 has a molecular weight of 448.66 g/mol, XLogP of 4.11, 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-methyl-7-oxo-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl)-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 42798984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).