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

C28H24FN3O3S — CID 42812330

IUPAC2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
SMILESCc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)O)C(=O)CSC3c2cccc(F)c2)c(C)c1
InChIInChI=1S/C28H24FN3O3S/c1-17-11-12-22(18(2)13-17)32-28-25(26(30-32)19-7-4-3-5-8-19)27(20-9-6-10-21(29)14-20)36-16-23(33)31(28)15-24(34)35/h3-14,27H,15-16H2,1-2H3,(H,34,35)
InChIKeySFDAPZGJZGAAHY-UHFFFAOYSA-N
MW501.58 g/mol
LogP5.55
Rot. Bonds5

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

2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid (PubChem CID 42812330) has the molecular formula C28H24FN3O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
PubChem CID42812330
Molecular FormulaC28H24FN3O3S
Molecular Weight501.58 g/mol
Exact Mass501.15
IUPAC Name2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid
SMILESCc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)O)C(=O)CSC3c2cccc(F)c2)c(C)c1
InChIInChI=1S/C28H24FN3O3S/c1-17-11-12-22(18(2)13-17)32-28-25(26(30-32)19-7-4-3-5-8-19)27(20-9-6-10-21(29)14-20)36-16-23(33)31(28)15-24(34)35/h3-14,27H,15-16H2,1-2H3,(H,34,35)
InChIKeySFDAPZGJZGAAHY-UHFFFAOYSA-N
XLogP5.55
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(4S)-8-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-(2,4-dimethylphenyl)-4-(4-fluorophenyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 98407284
1-(2-chlorophenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42813796
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)-4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 98150857
4-(2,4-difluorophenyl)-1-(2,4-dimethylphenyl)-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 42799105
(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-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 98150835
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-[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
(4R)-3-tert-butyl-1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-8-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 93305250
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
The IUPAC name of 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) is 2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
The canonical SMILES for 2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid is Cc1ccc(-n2nc(-c3ccccc3)c3c2N(CC(=O)O)C(=O)CSC3c2cccc(F)c2)c(C)c1.
What is the InChIKey of 2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
The InChIKey is SFDAPZGJZGAAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3S/c1-17-11-12-22(18(2)13-17)32-28-25(26(30-32)19-7-4-3-5-8-19)27(20-9-6-10-21(29)14-20)36-16-23(33)31(28)15-24(34)35/h3-14,27H,15-16H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid?
2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid has a molecular weight of 501.58 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dimethylphenyl)-4-(3-fluorophenyl)-7-oxo-3-phenyl-4H-pyrazolo[5,4-e][1,4]thiazepin-8-yl]acetic acid is sourced from PubChem (CID 42812330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).