2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid

C26H22F3N3O3S — CID 168873847

IUPAC2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid
SMILESCOc1cc2ncc(NCC(=O)O)c(NCc3c(F)cc(SCc4ccccc4)cc3F)c2cc1F
InChIInChI=1S/C26H22F3N3O3S/c1-35-24-10-22-17(9-21(24)29)26(23(12-30-22)31-13-25(33)34)32-11-18-19(27)7-16(8-20(18)28)36-14-15-5-3-2-4-6-15/h2-10,12,31H,11,13-14H2,1H3,(H,30,32)(H,33,34)
InChIKeyADNOZEYNJWXHBI-UHFFFAOYSA-N
MW513.54 g/mol
LogP6.06
Rot. Bonds10

About 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid

2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid (PubChem CID 168873847) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid
PubChem CID168873847
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC Name2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid
SMILESCOc1cc2ncc(NCC(=O)O)c(NCc3c(F)cc(SCc4ccccc4)cc3F)c2cc1F
InChIInChI=1S/C26H22F3N3O3S/c1-35-24-10-22-17(9-21(24)29)26(23(12-30-22)31-13-25(33)34)32-11-18-19(27)7-16(8-20(18)28)36-14-15-5-3-2-4-6-15/h2-10,12,31H,11,13-14H2,1H3,(H,30,32)(H,33,34)
InChIKeyADNOZEYNJWXHBI-UHFFFAOYSA-N
XLogP6.06
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid (CID 168873847) is 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid is COc1cc2ncc(NCC(=O)O)c(NCc3c(F)cc(SCc4ccccc4)cc3F)c2cc1F.
What is the InChIKey of 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid?
The InChIKey is ADNOZEYNJWXHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-35-24-10-22-17(9-21(24)29)26(23(12-30-22)31-13-25(33)34)32-11-18-19(27)7-16(8-20(18)28)36-14-15-5-3-2-4-6-15/h2-10,12,31H,11,13-14H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid?
2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid has a molecular weight of 513.54 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-benzylsulfanyl-2,6-difluorophenyl)methylamino]-6-fluoro-7-methoxyquinolin-3-yl]amino]acetic acid is sourced from PubChem (CID 168873847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).