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

C28H27FN4O2S2 — CID 42799088

IUPACN-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
SMILESCCC(C)NC(=O)CN1C(=O)CSC(c2ccsc2)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21
InChIInChI=1S/C28H27FN4O2S2/c1-3-18(2)30-23(34)15-32-24(35)17-37-27(20-13-14-36-16-20)25-26(19-7-5-4-6-8-19)31-33(28(25)32)22-11-9-21(29)10-12-22/h4-14,16,18,27H,3,15,17H2,1-2H3,(H,30,34)
InChIKeyLMSWXOZFWAUESS-UHFFFAOYSA-N
MW534.68 g/mol
LogP5.82
Rot. Bonds7

About 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

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 (PubChem CID 42799088) has the molecular formula C28H27FN4O2S2 and a molecular weight of 534.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID42799088
Molecular FormulaC28H27FN4O2S2
Molecular Weight534.68 g/mol
Exact Mass534.16
IUPAC NameN-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
SMILESCCC(C)NC(=O)CN1C(=O)CSC(c2ccsc2)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21
InChIInChI=1S/C28H27FN4O2S2/c1-3-18(2)30-23(34)15-32-24(35)17-37-27(20-13-14-36-16-20)25-26(19-7-5-4-6-8-19)31-33(28(25)32)22-11-9-21(29)10-12-22/h4-14,16,18,27H,3,15,17H2,1-2H3,(H,30,34)
InChIKeyLMSWXOZFWAUESS-UHFFFAOYSA-N
XLogP5.82
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
N-cyclopropyl-2-[(4R)-1-(4-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 93289092
N-[(2R)-butan-2-yl]-2-[(4S)-4-(2-methoxyphenyl)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 98377070
2-[(4S)-1-(4-methoxyphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 98418907
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
2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812340
2-[(4R)-1-(4-fluorophenyl)-4-(2-methoxyphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propan-2-ylacetamide
CID 98424373
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)NC(=O)CN1C(=O)CSC(c2ccsc2)c2c(-c3ccccc3)nn(-c3ccc(F)cc3)c21.
What is the InChIKey of 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?
The InChIKey is LMSWXOZFWAUESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S2/c1-3-18(2)30-23(34)15-32-24(35)17-37-27(20-13-14-36-16-20)25-26(19-7-5-4-6-8-19)31-33(28(25)32)22-11-9-21(29)10-12-22/h4-14,16,18,27H,3,15,17H2,1-2H3,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 534.68 g/mol, XLogP of 5.82, 7 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-[1-(4-fluorophenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide is sourced from PubChem (CID 42799088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).