2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid

C24H22N4O4S — CID 167618360

IUPAC2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid
SMILESC[C@H](Sc1nncn1C)c1cccc(CC(=O)c2ccc3c(OCC(=O)O)cccc3n2)c1
InChIInChI=1S/C24H22N4O4S/c1-15(33-24-27-25-14-28(24)2)17-6-3-5-16(11-17)12-21(29)20-10-9-18-19(26-20)7-4-8-22(18)32-13-23(30)31/h3-11,14-15H,12-13H2,1-2H3,(H,30,31)/t15-/m0/s1
InChIKeyMBONAQJMWXIYKK-HNNXBMFYSA-N
MW462.53 g/mol
LogP4.11
Rot. Bonds9

About 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid

2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid (PubChem CID 167618360) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid
PubChem CID167618360
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid
SMILESC[C@H](Sc1nncn1C)c1cccc(CC(=O)c2ccc3c(OCC(=O)O)cccc3n2)c1
InChIInChI=1S/C24H22N4O4S/c1-15(33-24-27-25-14-28(24)2)17-6-3-5-16(11-17)12-21(29)20-10-9-18-19(26-20)7-4-8-22(18)32-13-23(30)31/h3-11,14-15H,12-13H2,1-2H3,(H,30,31)/t15-/m0/s1
InChIKeyMBONAQJMWXIYKK-HNNXBMFYSA-N
XLogP4.11
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid?
The IUPAC name of 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid (CID 167618360) is 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid is C[C@H](Sc1nncn1C)c1cccc(CC(=O)c2ccc3c(OCC(=O)O)cccc3n2)c1.
What is the InChIKey of 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid?
The InChIKey is MBONAQJMWXIYKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-15(33-24-27-25-14-28(24)2)17-6-3-5-16(11-17)12-21(29)20-10-9-18-19(26-20)7-4-8-22(18)32-13-23(30)31/h3-11,14-15H,12-13H2,1-2H3,(H,30,31)/t15-/m0/s1.
What are the key properties of 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid?
2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid has a molecular weight of 462.53 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]acetyl]quinolin-5-yl]oxyacetic acid is sourced from PubChem (CID 167618360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).