1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one

C19H13F3N2O3S — CID 3917324

IUPAC1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one
SMILESCc1c(Sc2ccc([N+](=O)[O-])cc2)c2ccccn2c1C=CC(=O)C(F)(F)F
InChIInChI=1S/C19H13F3N2O3S/c1-12-15(9-10-17(25)19(20,21)22)23-11-3-2-4-16(23)18(12)28-14-7-5-13(6-8-14)24(26)27/h2-11H,1H3
InChIKeyXUJGCAHQDLFMQP-UHFFFAOYSA-N
MW406.39 g/mol
LogP5.45
Rot. Bonds5

About 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one

1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one (PubChem CID 3917324) has the molecular formula C19H13F3N2O3S and a molecular weight of 406.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one
PubChem CID3917324
Molecular FormulaC19H13F3N2O3S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Name1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one
SMILESCc1c(Sc2ccc([N+](=O)[O-])cc2)c2ccccn2c1C=CC(=O)C(F)(F)F
InChIInChI=1S/C19H13F3N2O3S/c1-12-15(9-10-17(25)19(20,21)22)23-11-3-2-4-16(23)18(12)28-14-7-5-13(6-8-14)24(26)27/h2-11H,1H3
InChIKeyXUJGCAHQDLFMQP-UHFFFAOYSA-N
XLogP5.45
TPSA64.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one (CID 3917324) is 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one is Cc1c(Sc2ccc([N+](=O)[O-])cc2)c2ccccn2c1C=CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one?
The InChIKey is XUJGCAHQDLFMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O3S/c1-12-15(9-10-17(25)19(20,21)22)23-11-3-2-4-16(23)18(12)28-14-7-5-13(6-8-14)24(26)27/h2-11H,1H3.
What are the key properties of 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one?
1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one has a molecular weight of 406.39 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[2-methyl-1-(4-nitrophenyl)sulfanylindolizin-3-yl]but-3-en-2-one is sourced from PubChem (CID 3917324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).