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

C30H32N4O2S2 — CID 98377108

IUPACN-[(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
SMILESCC[C@@H](C)NC(=O)CN1C(=O)CS[C@H](c2ccsc2)c2c(-c3ccccc3)nn(-c3ccc(C)cc3C)c21
InChIInChI=1S/C30H32N4O2S2/c1-5-21(4)31-25(35)16-33-26(36)18-38-29(23-13-14-37-17-23)27-28(22-9-7-6-8-10-22)32-34(30(27)33)24-12-11-19(2)15-20(24)3/h6-15,17,21,29H,5,16,18H2,1-4H3,(H,31,35)/t21-,29-/m1/s1
InChIKeyOJEAZNJKKUIPJO-ONOMSOESSA-N
MW544.75 g/mol
LogP6.30
Rot. Bonds7

About 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

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 (PubChem CID 98377108) has the molecular formula C30H32N4O2S2 and a molecular weight of 544.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID98377108
Molecular FormulaC30H32N4O2S2
Molecular Weight544.75 g/mol
Exact Mass544.20
IUPAC NameN-[(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
SMILESCC[C@@H](C)NC(=O)CN1C(=O)CS[C@H](c2ccsc2)c2c(-c3ccccc3)nn(-c3ccc(C)cc3C)c21
InChIInChI=1S/C30H32N4O2S2/c1-5-21(4)31-25(35)16-33-26(36)18-38-29(23-13-14-37-17-23)27-28(22-9-7-6-8-10-22)32-34(30(27)33)24-12-11-19(2)15-20(24)3/h6-15,17,21,29H,5,16,18H2,1-4H3,(H,31,35)/t21-,29-/m1/s1
InChIKeyOJEAZNJKKUIPJO-ONOMSOESSA-N
XLogP6.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.75
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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-[2-(dimethylamino)ethyl]-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 98164818
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
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
2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812330
2-[1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 46135993
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)-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
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-[(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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)NC(=O)CN1C(=O)CS[C@H](c2ccsc2)c2c(-c3ccccc3)nn(-c3ccc(C)cc3C)c21.
What is the InChIKey of 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?
The InChIKey is OJEAZNJKKUIPJO-ONOMSOESSA-N. The full InChI is InChI=1S/C30H32N4O2S2/c1-5-21(4)31-25(35)16-33-26(36)18-38-29(23-13-14-37-17-23)27-28(22-9-7-6-8-10-22)32-34(30(27)33)24-12-11-19(2)15-20(24)3/h6-15,17,21,29H,5,16,18H2,1-4H3,(H,31,35)/t21-,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 544.75 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98377108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).