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

C27H20ClNO5S — CID 18853929

IUPACethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H20ClNO5S/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
InChIKeyPBRPITHLHDLYKF-UHFFFAOYSA-N
MW505.98 g/mol
LogP6.09
Rot. Bonds5

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

ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18853929) has the molecular formula C27H20ClNO5S and a molecular weight of 505.98 g/mol. Its IUPAC name is ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
PubChem CID18853929
Molecular FormulaC27H20ClNO5S
Molecular Weight505.98 g/mol
Exact Mass505.08
IUPAC Nameethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(SC)cc2)cc1
InChIInChI=1S/C27H20ClNO5S/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
InChIKeyPBRPITHLHDLYKF-UHFFFAOYSA-N
XLogP6.09
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[7-bromo-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855286
ethyl 4-[7-chloro-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853054
ethyl 4-[7-chloro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853840
butyl 4-[7-chloro-1-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853151
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-3,9-dioxo-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853234
ethyl 4-[7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853750
butyl 4-[7-chloro-3,9-dioxo-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853328
ethyl 4-(7-methyl-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl)benzoate
CID 18857324
ethyl 4-[7-chloro-1-(3-methoxy-4-prop-2-enoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18853894
ethyl 4-[1-(4-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18855520
ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852557

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The IUPAC name of ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18853929) is ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The canonical SMILES for ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(SC)cc2)cc1.
What is the InChIKey of ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
The InChIKey is PBRPITHLHDLYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClNO5S/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-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?
ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 505.98 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-chloro-1-(4-methylsulfanylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18853929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).