2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H16FNO5S — CID 5113268

IUPAC2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccccc2)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H16FNO5S/c22-13-6-7-16-15(10-13)19(24)17-18(12-4-2-1-3-5-12)23(21(25)20(17)28-16)14-8-9-29(26,27)11-14/h1-7,10,14,18H,8-9,11H2
InChIKeyXPHIQMNIKROHCY-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.66
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 5113268) has the molecular formula C21H16FNO5S and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID5113268
Molecular FormulaC21H16FNO5S
Molecular Weight413.43 g/mol
Exact Mass413.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccccc2)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H16FNO5S/c22-13-6-7-16-15(10-13)19(24)17-18(12-4-2-1-3-5-12)23(21(25)20(17)28-16)14-8-9-29(26,27)11-14/h1-7,10,14,18H,8-9,11H2
InChIKeyXPHIQMNIKROHCY-UHFFFAOYSA-N
XLogP2.66
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871257
1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120415
2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120521
1-(3-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120603
2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120442
methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 19120491
(1R)-1-(3-butoxyphenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872165
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120482
(1S)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387457
2-(1,1-dioxothiolan-3-yl)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120586
(1S)-7-fluoro-2-(2-morpholin-4-ylethyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7196591
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120471

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 5113268) is 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccccc2)N1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XPHIQMNIKROHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO5S/c22-13-6-7-16-15(10-13)19(24)17-18(12-4-2-1-3-5-12)23(21(25)20(17)28-16)14-8-9-29(26,27)11-14/h1-7,10,14,18H,8-9,11H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 413.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 5113268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).