2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H20FNO5S — CID 19120521

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc(C)c2oc3c(c(=O)c2c1)C(c1ccc(F)cc1)N(C1CCS(=O)(=O)C1)C3=O
InChIInChI=1S/C23H20FNO5S/c1-12-9-13(2)21-17(10-12)20(26)18-19(14-3-5-15(24)6-4-14)25(23(27)22(18)30-21)16-7-8-31(28,29)11-16/h3-6,9-10,16,19H,7-8,11H2,1-2H3
InChIKeyNEZSHBHWVIXUJD-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.28
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19120521) has the molecular formula C23H20FNO5S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19120521
Molecular FormulaC23H20FNO5S
Molecular Weight441.48 g/mol
Exact Mass441.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc(C)c2oc3c(c(=O)c2c1)C(c1ccc(F)cc1)N(C1CCS(=O)(=O)C1)C3=O
InChIInChI=1S/C23H20FNO5S/c1-12-9-13(2)21-17(10-12)20(26)18-19(14-3-5-15(24)6-4-14)25(23(27)22(18)30-21)16-7-8-31(28,29)11-16/h3-6,9-10,16,19H,7-8,11H2,1-2H3
InChIKeyNEZSHBHWVIXUJD-UHFFFAOYSA-N
XLogP3.28
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120544
2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120542
2-(1,1-dioxothiolan-3-yl)-7-fluoro-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5113268
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-hydroxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120586
(1S)-1-(4-chlorophenyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871257
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)-1-(4-hexoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120618
2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120582
2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120462
methyl 4-[7-chloro-2-(1,1-dioxothiolan-3-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 19120491
2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120621

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19120521) is 2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cc(C)c2oc3c(c(=O)c2c1)C(c1ccc(F)cc1)N(C1CCS(=O)(=O)C1)C3=O.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is NEZSHBHWVIXUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5S/c1-12-9-13(2)21-17(10-12)20(26)18-19(14-3-5-15(24)6-4-14)25(23(27)22(18)30-21)16-7-8-31(28,29)11-16/h3-6,9-10,16,19H,7-8,11H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 441.48 g/mol, XLogP of 3.28, 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)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19120521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).