1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione

C22H24F3NO3S — CID 54371365

IUPAC1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione
SMILESCc1cc(C(=O)C(=CN(C)C)C(=O)C2CC2)c(C(F)(F)F)c2c1SCC(C)(C)C2=O
InChIInChI=1S/C22H24F3NO3S/c1-11-8-13(18(28)14(9-26(4)5)17(27)12-6-7-12)16(22(23,24)25)15-19(11)30-10-21(2,3)20(15)29/h8-9,12H,6-7,10H2,1-5H3
InChIKeyUTLCCYMTDQVSBT-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.94
Rot. Bonds5

About 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione

1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione (PubChem CID 54371365) has the molecular formula C22H24F3NO3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione
PubChem CID54371365
Molecular FormulaC22H24F3NO3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione
SMILESCc1cc(C(=O)C(=CN(C)C)C(=O)C2CC2)c(C(F)(F)F)c2c1SCC(C)(C)C2=O
InChIInChI=1S/C22H24F3NO3S/c1-11-8-13(18(28)14(9-26(4)5)17(27)12-6-7-12)16(22(23,24)25)15-19(11)30-10-21(2,3)20(15)29/h8-9,12H,6-7,10H2,1-5H3
InChIKeyUTLCCYMTDQVSBT-UHFFFAOYSA-N
XLogP4.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-2-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromene-6-carbonyl]butane-1,3-dione
CID 54026727
1-Cyclopropyl-2-(dimethylaminomethylidene)-3-[4-methoxyimino-8-methyl-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione
CID 54265868
1-cyclopropyl-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione
CID 54350594
3-cyclopropyl-2-(N,N-dimethylaminomethylene)-1-[2-(1-methylpropylsulphenyl)-4-trifluoromethylphenyl]propan-1,3-dione
CID 54541976
1-Cyclopropyl-2-(dimethylaminomethylidene)-3-[2-propylsulfanyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 67640042
(2E)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-[8-methyl-4-oxo-5-(trifluoromethyl)-2,3-dihydrothiochromen-6-yl]propane-1,3-dione
CID 141887664
(2E)-1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione
CID 19349629
1-cyclopropyl-3-(3,4-dihydro-2H-thiochromen-6-yl)-2-(dimethylaminomethylidene)propane-1,3-dione
CID 54083748
4,4-Dimethyl-2-(4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione
CID 141859187
(2E)-1-cyclopropyl-2-(dimethylaminomethylidene)-3-(4,4,5,8-tetramethyl-2,3-dihydrothiochromen-6-yl)propane-1,3-dione
CID 141864635
2-(4,4,5,8-Tetramethyl-2,3-dihydrothiochromene-6-carbonyl)cyclohexane-1,3-dione
CID 141956539
(3Z)-3-(dimethylaminomethylidene)-5,8-dimethylthiochromen-4-one
CID 117063108

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione (CID 54371365) is 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione is Cc1cc(C(=O)C(=CN(C)C)C(=O)C2CC2)c(C(F)(F)F)c2c1SCC(C)(C)C2=O.
What is the InChIKey of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione?
The InChIKey is UTLCCYMTDQVSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3S/c1-11-8-13(18(28)14(9-26(4)5)17(27)12-6-7-12)16(22(23,24)25)15-19(11)30-10-21(2,3)20(15)29/h8-9,12H,6-7,10H2,1-5H3.
What are the key properties of 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione?
1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione has a molecular weight of 439.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(dimethylaminomethylidene)-3-[3,3,8-trimethyl-4-oxo-5-(trifluoromethyl)-2H-thiochromen-6-yl]propane-1,3-dione is sourced from PubChem (CID 54371365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).