methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate

C24H22BrNO6S — CID 71282097

IUPACmethyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(O)c2c(n(Cc3ccc(OC)cc3OC)c1=O)-c1ccc(Br)cc1SCC2
InChIInChI=1S/C24H22BrNO6S/c1-30-15-6-4-13(18(11-15)31-2)12-26-21-16-7-5-14(25)10-19(16)33-9-8-17(21)22(27)20(23(26)28)24(29)32-3/h4-7,10-11,27H,8-9,12H2,1-3H3
InChIKeyFFYOSNFKLJLYNI-UHFFFAOYSA-N
MW532.41 g/mol
LogP4.48
Rot. Bonds5

About methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate

methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate (PubChem CID 71282097) has the molecular formula C24H22BrNO6S and a molecular weight of 532.41 g/mol. Its IUPAC name is methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate
PubChem CID71282097
Molecular FormulaC24H22BrNO6S
Molecular Weight532.41 g/mol
Exact Mass531.04
IUPAC Namemethyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1c(O)c2c(n(Cc3ccc(OC)cc3OC)c1=O)-c1ccc(Br)cc1SCC2
InChIInChI=1S/C24H22BrNO6S/c1-30-15-6-4-13(18(11-15)31-2)12-26-21-16-7-5-14(25)10-19(16)33-9-8-17(21)22(27)20(23(26)28)24(29)32-3/h4-7,10-11,27H,8-9,12H2,1-3H3
InChIKeyFFYOSNFKLJLYNI-UHFFFAOYSA-N
XLogP4.48
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate
CID 71285220
methyl 10-[tert-butyl(dimethyl)silyl]oxy-13-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaene-5-carboxylate
CID 71285477
methyl 8-chloro-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydrobenzo[h]quinoline-3-carboxylate
CID 71285182
3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid
CID 71284965
methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-11-hydroxy-13-oxo-4-(2-phenylmethoxyethyl)-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 121457945
1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-9-(hydroxymethyl)-8-methyl-2-oxo-5,6-dihydroindolo[6,5-h]quinoline-3-carboxylic acid
CID 71285508
6-bromo-1'-[(2,4-dimethoxyphenyl)methyl]spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 42875646
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,4-dimethoxyphenyl)acetate
CID 43027401
methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-(ethylsulfonylmethyl)-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 121457986
methyl 14-[(2,4-dimethoxyphenyl)methyl]-5-ethyl-4-[(4-formylphenoxy)methyl]-13-oxo-11-phenylmethoxy-3,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11-tetraene-12-carboxylate
CID 121458188
1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate
CID 164898299

Frequently Asked Questions

What is the IUPAC name of methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate (CID 71282097) is methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate is COC(=O)c1c(O)c2c(n(Cc3ccc(OC)cc3OC)c1=O)-c1ccc(Br)cc1SCC2.
What is the InChIKey of methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate?
The InChIKey is FFYOSNFKLJLYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO6S/c1-30-15-6-4-13(18(11-15)31-2)12-26-21-16-7-5-14(25)10-19(16)33-9-8-17(21)22(27)20(23(26)28)24(29)32-3/h4-7,10-11,27H,8-9,12H2,1-3H3.
What are the key properties of methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate?
methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate has a molecular weight of 532.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-bromo-1-[(2,4-dimethoxyphenyl)methyl]-4-hydroxy-2-oxo-5,6-dihydro-[1]benzothiepino[5,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 71282097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).