methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate

C26H23ClFN3O3S — CID 66826361

IUPACmethyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate
SMILESCOC(=O)C(CCn1nnc2ccc(F)cc2c1=O)SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClFN3O3S/c1-34-26(33)24(12-14-31-25(32)22-16-21(28)10-11-23(22)29-30-31)35-15-13-17-2-4-18(5-3-17)19-6-8-20(27)9-7-19/h2-11,16,24H,12-15H2,1H3
InChIKeySAKFBFHZMSGSLP-UHFFFAOYSA-N
MW512.01 g/mol
LogP5.16
Rot. Bonds9

About methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate

methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate (PubChem CID 66826361) has the molecular formula C26H23ClFN3O3S and a molecular weight of 512.01 g/mol. Its IUPAC name is methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate
PubChem CID66826361
Molecular FormulaC26H23ClFN3O3S
Molecular Weight512.01 g/mol
Exact Mass511.11
IUPAC Namemethyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate
SMILESCOC(=O)C(CCn1nnc2ccc(F)cc2c1=O)SCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H23ClFN3O3S/c1-34-26(33)24(12-14-31-25(32)22-16-21(28)10-11-23(22)29-30-31)35-15-13-17-2-4-18(5-3-17)19-6-8-20(27)9-7-19/h2-11,16,24H,12-15H2,1H3
InChIKeySAKFBFHZMSGSLP-UHFFFAOYSA-N
XLogP5.16
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate 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

(1S,2R,5S)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 9870269
(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 9891814
(1R,2S,5R)-2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10875332
(1R,2S,5R)-2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10929404
2-[4-(4-Chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 18173180
2-[[4-(4-Chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
CID 56960593
2-[[4-(3-Fluoro-4-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960869
2-[[4-(4-Fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960872
2-[[4-(4-Fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56961012
2-[2-[4-(3-Fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56961014
2-[2-[4-(4-Chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825219
2-[[4-(4-Chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825387

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
The IUPAC name of methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate (CID 66826361) is methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate.
What is the SMILES notation for methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
The canonical SMILES for methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate is COC(=O)C(CCn1nnc2ccc(F)cc2c1=O)SCCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
The InChIKey is SAKFBFHZMSGSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3S/c1-34-26(33)24(12-14-31-25(32)22-16-21(28)10-11-23(22)29-30-31)35-15-13-17-2-4-18(5-3-17)19-6-8-20(27)9-7-19/h2-11,16,24H,12-15H2,1H3.
What are the key properties of methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate?
methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate has a molecular weight of 512.01 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoate is sourced from PubChem (CID 66826361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).