ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C27H20BrNO5S — CID 18855286

IUPACethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H20BrNO5S/c1-3-33-27(32)16-4-9-18(10-5-16)29-23(15-6-11-19(35-2)12-7-15)22-24(30)20-14-17(28)8-13-21(20)34-25(22)26(29)31/h4-14,23H,3H2,1-2H3
InChIKeyCAPLODSAOGHUPM-UHFFFAOYSA-N
MW550.43 g/mol
LogP6.20
Rot. Bonds5

About ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18855286) has the molecular formula C27H20BrNO5S and a molecular weight of 550.43 g/mol. Its IUPAC name is ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18855286
Molecular FormulaC27H20BrNO5S
Molecular Weight550.43 g/mol
Exact Mass549.02
IUPAC Nameethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H20BrNO5S/c1-3-33-27(32)16-4-9-18(10-5-16)29-23(15-6-11-19(35-2)12-7-15)22-24(30)20-14-17(28)8-13-21(20)34-25(22)26(29)31/h4-14,23H,3H2,1-2H3
InChIKeyCAPLODSAOGHUPM-UHFFFAOYSA-N
XLogP6.20
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.43
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate with MolForge

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Related Compounds

butyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855275
ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853929
ethyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854621
methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18854886
butyl 4-(7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18854304
ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18857324
ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855520
ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856647
butyl 4-[1-(4-bromophenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856457
butyl 4-[7-bromo-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18854610
ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855826
ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853054

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18855286) is ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2ccc(SC)cc2)cc1.
What is the InChIKey of ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is CAPLODSAOGHUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNO5S/c1-3-33-27(32)16-4-9-18(10-5-16)29-23(15-6-11-19(35-2)12-7-15)22-24(30)20-14-17(28)8-13-21(20)34-25(22)26(29)31/h4-14,23H,3H2,1-2H3.
What are the key properties of ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 550.43 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18855286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).