6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate

C99H86Br4F5IN4O13S4 — CID 163968641

IUPAC6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
SMILESCCOC(=O)/C=C/c1cc(SCc2ccccc2)ccc1N.CCOC(=O)/C=C/c1cc(SCc2ccccc2)ccc1Nc1cc(C)c(Br)cc1OC.COc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(SCc3ccccc3)ccc21.COc1cc(Br)c(C)cc1I
InChIInChI=1S/C26H26BrNO3S.C24H20BrNO2S.C23H13BrF5NO5S.C18H19NO2S.C8H8BrIO/c1-4-31-26(29)13-10-20-15-21(32-17-19-8-6-5-7-9-19)11-12-23(20)28-24-14-18(2)22(27)16-25(24)30-3;1-16-12-22(23(28-2)14-20(16)25)26-21-10-9-19(13-18(21)8-11-24(26)27)29-15-17-6-4-3-5-7-17;1-10-7-15(16(34-2)9-13(10)24)30-14-5-4-12(8-11(14)3-6-17(30)31)36(32,33)35-23-21(28)19(26)18(25)20(27)22(23)29;1-2-21-18(20)11-8-15-12-16(9-10-17(15)19)22-13-14-6-4-3-5-7-14;1-5-3-7(10)8(11-2)4-6(5)9/h5-16,28H,4,17H2,1-3H3;3-14H,15H2,1-2H3;3-9H,1-2H3;3-12H,2,13,19H2,1H3;3-4H,1-2H3/b13-10+;;;11-8+;
InChIKeySOAPYKLDOBCPKM-OHDCIPMNSA-N
MW2209.57 g/mol
LogP26.78
Rot. Bonds26

About 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate

6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate (PubChem CID 163968641) has the molecular formula C99H86Br4F5IN4O13S4 and a molecular weight of 2209.57 g/mol. Its IUPAC name is 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate.

Molecular Properties

Compound Name6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
PubChem CID163968641
Molecular FormulaC99H86Br4F5IN4O13S4
Molecular Weight2209.57 g/mol
Exact Mass2204.08
IUPAC Name6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate
SMILESCCOC(=O)/C=C/c1cc(SCc2ccccc2)ccc1N.CCOC(=O)/C=C/c1cc(SCc2ccccc2)ccc1Nc1cc(C)c(Br)cc1OC.COc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(SCc3ccccc3)ccc21.COc1cc(Br)c(C)cc1I
InChIInChI=1S/C26H26BrNO3S.C24H20BrNO2S.C23H13BrF5NO5S.C18H19NO2S.C8H8BrIO/c1-4-31-26(29)13-10-20-15-21(32-17-19-8-6-5-7-9-19)11-12-23(20)28-24-14-18(2)22(27)16-25(24)30-3;1-16-12-22(23(28-2)14-20(16)25)26-21-10-9-19(13-18(21)8-11-24(26)27)29-15-17-6-4-3-5-7-17;1-10-7-15(16(34-2)9-13(10)24)30-14-5-4-12(8-11(14)3-6-17(30)31)36(32,33)35-23-21(28)19(26)18(25)20(27)22(23)29;1-2-21-18(20)11-8-15-12-16(9-10-17(15)19)22-13-14-6-4-3-5-7-14;1-5-3-7(10)8(11-2)4-6(5)9/h5-16,28H,4,17H2,1-3H3;3-14H,15H2,1-2H3;3-9H,1-2H3;3-12H,2,13,19H2,1H3;3-4H,1-2H3/b13-10+;;;11-8+;
InChIKeySOAPYKLDOBCPKM-OHDCIPMNSA-N
XLogP26.78
TPSA214.94 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002209.57
LogP ≤ 526.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate?
The IUPAC name of 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate (CID 163968641) is 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate.
What is the SMILES notation for 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate?
The canonical SMILES for 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate is CCOC(=O)/C=C/c1cc(SCc2ccccc2)ccc1N.CCOC(=O)/C=C/c1cc(SCc2ccccc2)ccc1Nc1cc(C)c(Br)cc1OC.COc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1cc(Br)c(C)cc1-n1c(=O)ccc2cc(SCc3ccccc3)ccc21.COc1cc(Br)c(C)cc1I.
What is the InChIKey of 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate?
The InChIKey is SOAPYKLDOBCPKM-OHDCIPMNSA-N. The full InChI is InChI=1S/C26H26BrNO3S.C24H20BrNO2S.C23H13BrF5NO5S.C18H19NO2S.C8H8BrIO/c1-4-31-26(29)13-10-20-15-21(32-17-19-8-6-5-7-9-19)11-12-23(20)28-24-14-18(2)22(27)16-25(24)30-3;1-16-12-22(23(28-2)14-20(16)25)26-21-10-9-19(13-18(21)8-11-24(26)27)29-15-17-6-4-3-5-7-17;1-10-7-15(16(34-2)9-13(10)24)30-14-5-4-12(8-11(14)3-6-17(30)31)36(32,33)35-23-21(28)19(26)18(25)20(27)22(23)29;1-2-21-18(20)11-8-15-12-16(9-10-17(15)19)22-13-14-6-4-3-5-7-14;1-5-3-7(10)8(11-2)4-6(5)9/h5-16,28H,4,17H2,1-3H3;3-14H,15H2,1-2H3;3-9H,1-2H3;3-12H,2,13,19H2,1H3;3-4H,1-2H3/b13-10+;;;11-8+;.
What are the key properties of 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate?
6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate has a molecular weight of 2209.57 g/mol, XLogP of 26.78, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-1-(4-bromo-2-methoxy-5-methylphenyl)quinolin-2-one;1-bromo-4-iodo-5-methoxy-2-methylbenzene;ethyl (E)-3-(2-amino-5-benzylsulfanylphenyl)prop-2-enoate;ethyl (E)-3-[5-benzylsulfanyl-2-(4-bromo-2-methoxy-5-methylanilino)phenyl]prop-2-enoate;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-2-methoxy-5-methylphenyl)-2-oxoquinoline-6-sulfonate is sourced from PubChem (CID 163968641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).