2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

C32H34N4O2S — CID 98407214

IUPAC2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2cccc(C)c2)c2c(-c3ccccc3)nn(-c3cccc(C)c3C)c21
InChIInChI=1S/C32H34N4O2S/c1-5-17-33-27(37)19-35-28(38)20-39-31(25-15-9-11-21(2)18-25)29-30(24-13-7-6-8-14-24)34-36(32(29)35)26-16-10-12-22(3)23(26)4/h6-16,18,31H,5,17,19-20H2,1-4H3,(H,33,37)/t31-/m1/s1
InChIKeyGAGGFNDGYHENTR-WJOKGBTCSA-N
MW538.72 g/mol
LogP6.16
Rot. Bonds7

About 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide

2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (PubChem CID 98407214) has the molecular formula C32H34N4O2S and a molecular weight of 538.72 g/mol. Its IUPAC name is 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
PubChem CID98407214
Molecular FormulaC32H34N4O2S
Molecular Weight538.72 g/mol
Exact Mass538.24
IUPAC Name2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1C(=O)CS[C@H](c2cccc(C)c2)c2c(-c3ccccc3)nn(-c3cccc(C)c3C)c21
InChIInChI=1S/C32H34N4O2S/c1-5-17-33-27(37)19-35-28(38)20-39-31(25-15-9-11-21(2)18-25)29-30(24-13-7-6-8-14-24)34-36(32(29)35)26-16-10-12-22(3)23(26)4/h6-16,18,31H,5,17,19-20H2,1-4H3,(H,33,37)/t31-/m1/s1
InChIKeyGAGGFNDGYHENTR-WJOKGBTCSA-N
XLogP6.16
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 98150777
2-[1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(4-fluorophenyl)acetamide
CID 42799114
2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methylpropyl)acetamide
CID 98284500
2-[1-(2-methylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 42813944
N-[2-(dimethylamino)ethyl]-2-[4-(3-methylphenyl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetamide
CID 42813771
2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 98150835
2-[1-(2-methylphenyl)-7-oxo-3-phenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 83289464
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
(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-[(4R)-1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
CID 98438853
2-[(4R)-3-tert-butyl-4-(3-chlorophenyl)-1-(2-methylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide
CID 93304938
2-[4-(1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-phenylacetamide
CID 42813816

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The IUPAC name of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide (CID 98407214) is 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide.
What is the SMILES notation for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The canonical SMILES for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is CCCNC(=O)CN1C(=O)CS[C@H](c2cccc(C)c2)c2c(-c3ccccc3)nn(-c3cccc(C)c3C)c21.
What is the InChIKey of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
The InChIKey is GAGGFNDGYHENTR-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H34N4O2S/c1-5-17-33-27(37)19-35-28(38)20-39-31(25-15-9-11-21(2)18-25)29-30(24-13-7-6-8-14-24)34-36(32(29)35)26-16-10-12-22(3)23(26)4/h6-16,18,31H,5,17,19-20H2,1-4H3,(H,33,37)/t31-/m1/s1.
What are the key properties of 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide?
2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide has a molecular weight of 538.72 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-1-(2,3-dimethylphenyl)-4-(3-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-propylacetamide is sourced from PubChem (CID 98407214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).