6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate

C64H37Br3F11N5O12S3 — CID 161173861

IUPAC6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate
SMILESCOc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)c(F)cc21.COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)c(F)cc21.COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(SCc3ccccc3)c(F)cc21
InChIInChI=1S/C23H16BrF2NO2S.C22H9BrF7NO5S.C19H12BrF2N3O5S/c1-29-21-10-16(24)17(25)11-20(21)27-19-12-18(26)22(9-15(19)7-8-23(27)28)30-13-14-5-3-2-4-6-14;1-35-14-5-9(23)10(24)6-13(14)31-12-7-11(25)15(4-8(12)2-3-16(31)32)37(33,34)36-22-20(29)18(27)17(26)19(28)21(22)30;1-29-16-7-11(20)12(21)8-15(16)25-14-9-13(22)17(6-10(14)2-3-19(25)26)31(27,28)24-18-4-5-30-23-18/h2-12H,13H2,1H3;2-7H,1H3;2-9H,1H3,(H,23,24)
InChIKeyURNSLSAHTDUDJH-UHFFFAOYSA-N
MW1612.91 g/mol
LogP15.66
Rot. Bonds15

About 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate

6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate (PubChem CID 161173861) has the molecular formula C64H37Br3F11N5O12S3 and a molecular weight of 1612.91 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate.

Molecular Properties

Compound Name6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate
PubChem CID161173861
Molecular FormulaC64H37Br3F11N5O12S3
Molecular Weight1612.91 g/mol
Exact Mass1608.90
IUPAC Name6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate
SMILESCOc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)c(F)cc21.COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)c(F)cc21.COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(SCc3ccccc3)c(F)cc21
InChIInChI=1S/C23H16BrF2NO2S.C22H9BrF7NO5S.C19H12BrF2N3O5S/c1-29-21-10-16(24)17(25)11-20(21)27-19-12-18(26)22(9-15(19)7-8-23(27)28)30-13-14-5-3-2-4-6-14;1-35-14-5-9(23)10(24)6-13(14)31-12-7-11(25)15(4-8(12)2-3-16(31)32)37(33,34)36-22-20(29)18(27)17(26)19(28)21(22)30;1-29-16-7-11(20)12(21)8-15(16)25-14-9-13(22)17(6-10(14)2-3-19(25)26)31(27,28)24-18-4-5-30-23-18/h2-12H,13H2,1H3;2-7H,1H3;2-9H,1H3,(H,23,24)
InChIKeyURNSLSAHTDUDJH-UHFFFAOYSA-N
XLogP15.66
TPSA209.26 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.91
LogP ≤ 515.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate 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 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate?
The IUPAC name of 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate (CID 161173861) is 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate.
What is the SMILES notation for 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate?
The canonical SMILES for 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate is COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)c(F)cc21.COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)c(F)cc21.COc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(SCc3ccccc3)c(F)cc21.
What is the InChIKey of 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate?
The InChIKey is URNSLSAHTDUDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF2NO2S.C22H9BrF7NO5S.C19H12BrF2N3O5S/c1-29-21-10-16(24)17(25)11-20(21)27-19-12-18(26)22(9-15(19)7-8-23(27)28)30-13-14-5-3-2-4-6-14;1-35-14-5-9(23)10(24)6-13(14)31-12-7-11(25)15(4-8(12)2-3-16(31)32)37(33,34)36-22-20(29)18(27)17(26)19(28)21(22)30;1-29-16-7-11(20)12(21)8-15(16)25-14-9-13(22)17(6-10(14)2-3-19(25)26)31(27,28)24-18-4-5-30-23-18/h2-12H,13H2,1H3;2-7H,1H3;2-9H,1H3,(H,23,24).
What are the key properties of 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate?
6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate has a molecular weight of 1612.91 g/mol, XLogP of 15.66, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoroquinolin-2-one;1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-fluoro-2-methoxyphenyl)-7-fluoro-2-oxoquinoline-6-sulfonate is sourced from PubChem (CID 161173861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).