(1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid

C28H26FN3O4S — CID 70026024

IUPAC(1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](COn2nnc3ccccc3c2=O)CC[C@H]1SCCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O4S/c29-22-12-9-20(10-13-22)19-7-5-18(6-8-19)15-16-37-25-14-11-21(26(25)28(34)35)17-36-32-27(33)23-3-1-2-4-24(23)30-31-32/h1-10,12-13,21,25-26H,11,14-17H2,(H,34,35)/t21-,25-,26-/m1/s1
InChIKeyFRKDXSJDDXIDKS-LPPUWEFUSA-N
MW519.60 g/mol
LogP4.48
Rot. Bonds9

About (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid

(1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 70026024) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid
PubChem CID70026024
Molecular FormulaC28H26FN3O4S
Molecular Weight519.60 g/mol
Exact Mass519.16
IUPAC Name(1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](COn2nnc3ccccc3c2=O)CC[C@H]1SCCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H26FN3O4S/c29-22-12-9-20(10-13-22)19-7-5-18(6-8-19)15-16-37-25-14-11-21(26(25)28(34)35)17-36-32-27(33)23-3-1-2-4-24(23)30-31-32/h1-10,12-13,21,25-26H,11,14-17H2,(H,34,35)/t21-,25-,26-/m1/s1
InChIKeyFRKDXSJDDXIDKS-LPPUWEFUSA-N
XLogP4.48
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid (CID 70026024) is (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1[C@@H](COn2nnc3ccccc3c2=O)CC[C@H]1SCCc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid?
The InChIKey is FRKDXSJDDXIDKS-LPPUWEFUSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c29-22-12-9-20(10-13-22)19-7-5-18(6-8-19)15-16-37-25-14-11-21(26(25)28(34)35)17-36-32-27(33)23-3-1-2-4-24(23)30-31-32/h1-10,12-13,21,25-26H,11,14-17H2,(H,34,35)/t21-,25-,26-/m1/s1.
What are the key properties of (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid?
(1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 519.60 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-[2-[4-(4-fluorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)oxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 70026024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).