2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid

C25H21N3O3S2 — CID 42812340

IUPAC2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
SMILESCc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)O)C(=O)CSC3c2ccsc2)c1
InChIInChI=1S/C25H21N3O3S2/c1-16-6-5-9-19(12-16)28-25-22(23(26-28)17-7-3-2-4-8-17)24(18-10-11-32-14-18)33-15-20(29)27(25)13-21(30)31/h2-12,14,24H,13,15H2,1H3,(H,30,31)
InChIKeyCCVRAXFFQJGROA-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.16
Rot. Bonds5

About 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid

2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid (PubChem CID 42812340) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
PubChem CID42812340
Molecular FormulaC25H21N3O3S2
Molecular Weight475.60 g/mol
Exact Mass475.10
IUPAC Name2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
SMILESCc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)O)C(=O)CSC3c2ccsc2)c1
InChIInChI=1S/C25H21N3O3S2/c1-16-6-5-9-19(12-16)28-25-22(23(26-28)17-7-3-2-4-8-17)24(18-10-11-32-14-18)33-15-20(29)27(25)13-21(30)31/h2-12,14,24H,13,15H2,1H3,(H,30,31)
InChIKeyCCVRAXFFQJGROA-UHFFFAOYSA-N
XLogP5.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid 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-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)-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-[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
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
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
8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 83272236
(4R)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(4-methoxyphenyl)-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98441828
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-[1-(4-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812311
(4R)-1-(2-methylphenyl)-4-(3-methylphenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98424815
2-[(4S)-1,4-bis(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98439975
8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-1-(3-methylphenyl)-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799121

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
The IUPAC name of 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) is 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
The canonical SMILES for 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid is Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)O)C(=O)CSC3c2ccsc2)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
The InChIKey is CCVRAXFFQJGROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-16-6-5-9-19(12-16)28-25-22(23(26-28)17-7-3-2-4-8-17)24(18-10-11-32-14-18)33-15-20(29)27(25)13-21(30)31/h2-12,14,24H,13,15H2,1H3,(H,30,31).
What are the key properties of 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid has a molecular weight of 475.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)-7-oxo-3-phenyl-4-thiophen-3-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid is sourced from PubChem (CID 42812340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).