4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate

C24H20BrNO8S — CID 139223679

IUPAC4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C=C2C(=O)c3cc(Br)ccc3OC21
InChIInChI=1S/C24H20BrNO8S/c1-4-33-23(28)19-20(24(29)32-3)26(35(30,31)15-8-5-13(2)6-9-15)12-17-21(27)16-11-14(25)7-10-18(16)34-22(17)19/h5-12,22H,4H2,1-3H3
InChIKeyGEDXVDNJDPQCQJ-UHFFFAOYSA-N
MW562.39 g/mol
LogP3.28
Rot. Bonds5

About 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate

4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate (PubChem CID 139223679) has the molecular formula C24H20BrNO8S and a molecular weight of 562.39 g/mol. Its IUPAC name is 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate
PubChem CID139223679
Molecular FormulaC24H20BrNO8S
Molecular Weight562.39 g/mol
Exact Mass561.01
IUPAC Name4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C=C2C(=O)c3cc(Br)ccc3OC21
InChIInChI=1S/C24H20BrNO8S/c1-4-33-23(28)19-20(24(29)32-3)26(35(30,31)15-8-5-13(2)6-9-15)12-17-21(27)16-11-14(25)7-10-18(16)34-22(17)19/h5-12,22H,4H2,1-3H3
InChIKeyGEDXVDNJDPQCQJ-UHFFFAOYSA-N
XLogP3.28
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 8-methyl-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate
CID 102424097
diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate
CID 102424098
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
ethyl 5-methyl-2-oxo-9,14-dioxa-11-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),4,6,15-pentaene-16-carboxylate
CID 132583562
N-(5-bromo-2-ethylphenyl)-4-methylbenzenesulfonamide
CID 169372007
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
methyl 4-bromo-3-chloro-1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 155367747
ethyl (2S,3R)-3-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2-carboxylate
CID 177405996
methyl 2-bromo-1-(4-methylphenyl)sulfonylindole-7-carboxylate
CID 150155715
ethyl 1-[4-(4-bromophenyl)phenyl]sulfonyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 130205049
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate (CID 139223679) is 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OC)N(S(=O)(=O)c2ccc(C)cc2)C=C2C(=O)c3cc(Br)ccc3OC21.
What is the InChIKey of 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate?
The InChIKey is GEDXVDNJDPQCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO8S/c1-4-33-23(28)19-20(24(29)32-3)26(35(30,31)15-8-5-13(2)6-9-15)12-17-21(27)16-11-14(25)7-10-18(16)34-22(17)19/h5-12,22H,4H2,1-3H3.
What are the key properties of 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate?
4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate has a molecular weight of 562.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 3-O-methyl 8-bromo-2-(4-methylphenyl)sulfonyl-10-oxo-4aH-chromeno[3,2-c]pyridine-3,4-dicarboxylate is sourced from PubChem (CID 139223679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).