N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

C30H28ClFN4O2S — CID 83273044

IUPACN-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
SMILESCCC(C)NC(=O)CN1C(=O)CSC(c2ccc(F)cc2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21
InChIInChI=1S/C30H28ClFN4O2S/c1-3-19(2)33-25(37)17-35-26(38)18-39-29(21-13-15-22(32)16-14-21)27-28(20-9-5-4-6-10-20)34-36(30(27)35)24-12-8-7-11-23(24)31/h4-16,19,29H,3,17-18H2,1-2H3,(H,33,37)
InChIKeyKGEQKNUFLKHYTA-UHFFFAOYSA-N
MW563.10 g/mol
LogP6.42
Rot. Bonds7

About N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide

N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (PubChem CID 83273044) has the molecular formula C30H28ClFN4O2S and a molecular weight of 563.10 g/mol. Its IUPAC name is N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
PubChem CID83273044
Molecular FormulaC30H28ClFN4O2S
Molecular Weight563.10 g/mol
Exact Mass562.16
IUPAC NameN-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
SMILESCCC(C)NC(=O)CN1C(=O)CSC(c2ccc(F)cc2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21
InChIInChI=1S/C30H28ClFN4O2S/c1-3-19(2)33-25(37)17-35-26(38)18-39-29(21-13-15-22(32)16-14-21)27-28(20-9-5-4-6-10-20)34-36(30(27)35)24-12-8-7-11-23(24)31/h4-16,19,29H,3,17-18H2,1-2H3,(H,33,37)
InChIKeyKGEQKNUFLKHYTA-UHFFFAOYSA-N
XLogP6.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.10
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98295797
N-[(2S)-butan-2-yl]-2-[(4S)-4-(3-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377030
2-[(4S)-1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-cyclopropylacetamide
CID 98441137
N-butan-2-yl-2-[1-(4-fluorophenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 42799088
N-[(2S)-butan-2-yl]-2-[(4R)-1-(4-fluorophenyl)-4-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377045
1-(2-chlorophenyl)-4-(4-fluorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83273183
2-[(4R)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98439631
2-[1-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 42813044
2-[4-(2-chlorophenyl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methylbutan-2-yl)acetamide
CID 42799068
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
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98438651
1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813796

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
The IUPAC name of N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide (CID 83273044) is N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is CCC(C)NC(=O)CN1C(=O)CSC(c2ccc(F)cc2)c2c(-c3ccccc3)nn(-c3ccccc3Cl)c21.
What is the InChIKey of N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
The InChIKey is KGEQKNUFLKHYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O2S/c1-3-19(2)33-25(37)17-35-26(38)18-39-29(21-13-15-22(32)16-14-21)27-28(20-9-5-4-6-10-20)34-36(30(27)35)24-12-8-7-11-23(24)31/h4-16,19,29H,3,17-18H2,1-2H3,(H,33,37).
What are the key properties of N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide?
N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide has a molecular weight of 563.10 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[1-(2-chlorophenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 83273044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).