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

C35H30N4O4S — CID 42813816

IUPAC2-[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
SMILESCc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)Nc2ccccc2)C(=O)CSC3c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C35H30N4O4S/c1-22-10-9-15-27(23(22)2)39-35-32(33(37-39)24-11-5-3-6-12-24)34(25-16-17-28-29(18-25)43-21-42-28)44-20-31(41)38(35)19-30(40)36-26-13-7-4-8-14-26/h3-18,34H,19-21H2,1-2H3,(H,36,40)
InChIKeyOPMSNCODXWWFFB-UHFFFAOYSA-N
MW602.72 g/mol
LogP6.69
Rot. Bonds6

About 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

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 (PubChem CID 42813816) has the molecular formula C35H30N4O4S and a molecular weight of 602.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID42813816
Molecular FormulaC35H30N4O4S
Molecular Weight602.72 g/mol
Exact Mass602.20
IUPAC Name2-[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
SMILESCc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)Nc2ccccc2)C(=O)CSC3c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C35H30N4O4S/c1-22-10-9-15-27(23(22)2)39-35-32(33(37-39)24-11-5-3-6-12-24)34(25-16-17-28-29(18-25)43-21-42-28)44-20-31(41)38(35)19-30(40)36-26-13-7-4-8-14-26/h3-18,34H,19-21H2,1-2H3,(H,36,40)
InChIKeyOPMSNCODXWWFFB-UHFFFAOYSA-N
XLogP6.69
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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)-4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(3-methoxypropyl)acetamide
CID 98439987
2-[(4S)-4-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 99683493
2-[4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-ethoxyacetamide
CID 42798996
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
2-[4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-butylacetamide
CID 42799081
4-(1,3-benzodioxol-5-yl)-1-(2-chlorophenyl)-8-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813773
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-[(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-[(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-(2-methylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
CID 42812336
2-[(4R)-4-(1,3-benzodioxol-5-yl)-3-tert-butyl-1-(2,3-dimethylphenyl)-7-oxo-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(2-methoxyethyl)acetamide
CID 98418935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)Nc2ccccc2)C(=O)CSC3c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 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?
The InChIKey is OPMSNCODXWWFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O4S/c1-22-10-9-15-27(23(22)2)39-35-32(33(37-39)24-11-5-3-6-12-24)34(25-16-17-28-29(18-25)43-21-42-28)44-20-31(41)38(35)19-30(40)36-26-13-7-4-8-14-26/h3-18,34H,19-21H2,1-2H3,(H,36,40).
What are the key properties of 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?
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 has a molecular weight of 602.72 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42813816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).