5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide

C20H15F3N2O3S3 — CID 2820408

IUPAC5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide
SMILESCSc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)c2c1S(=O)(=O)N(C)c1ccccc1-2
InChIInChI=1S/C20H15F3N2O3S3/c1-25-14-9-4-3-8-13(14)15-16(30-19(29-2)17(15)31(25,27)28)18(26)24-12-7-5-6-11(10-12)20(21,22)23/h3-10H,1-2H3,(H,24,26)
InChIKeyMUWWWLYLJBRFOX-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.55
Rot. Bonds3

About 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide

5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide (PubChem CID 2820408) has the molecular formula C20H15F3N2O3S3 and a molecular weight of 484.55 g/mol. Its IUPAC name is 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide.

Molecular Properties

Compound Name5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide
PubChem CID2820408
Molecular FormulaC20H15F3N2O3S3
Molecular Weight484.55 g/mol
Exact Mass484.02
IUPAC Name5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide
SMILESCSc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)c2c1S(=O)(=O)N(C)c1ccccc1-2
InChIInChI=1S/C20H15F3N2O3S3/c1-25-14-9-4-3-8-13(14)15-16(30-19(29-2)17(15)31(25,27)28)18(26)24-12-7-5-6-11(10-12)20(21,22)23/h3-10H,1-2H3,(H,24,26)
InChIKeyMUWWWLYLJBRFOX-UHFFFAOYSA-N
XLogP5.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methyl-5-methylsulfanylthiophen-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 178016569
1-[(4-chlorophenyl)methyl]-4-hydroxy-2,2-dioxo-N-[3-(trifluoromethyl)phenyl]-3H-2λ6,1-benzothiazepine-5-carboxamide
CID 54693811
6-methyl-5,5-dioxo-N-[4-(trifluoromethyl)phenyl]benzo[c][1,2]benzothiazine-9-carboxamide
CID 46368471
3-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 7900704
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
4-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 46382952
1-[4-(methyliminomethyl)-5-methylsulfanylthiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 123395797
3-methyl-N-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 91802666
4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 5297318
3-methyl-N-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-2-carboxamide;hydrochloride
CID 21152450
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide?
The IUPAC name of 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide (CID 2820408) is 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide.
What is the SMILES notation for 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide?
The canonical SMILES for 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide is CSc1sc(C(=O)Nc2cccc(C(F)(F)F)c2)c2c1S(=O)(=O)N(C)c1ccccc1-2.
What is the InChIKey of 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide?
The InChIKey is MUWWWLYLJBRFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S3/c1-25-14-9-4-3-8-13(14)15-16(30-19(29-2)17(15)31(25,27)28)18(26)24-12-7-5-6-11(10-12)20(21,22)23/h3-10H,1-2H3,(H,24,26).
What are the key properties of 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide?
5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-methylsulfanyl-4,4-dioxo-N-[3-(trifluoromethyl)phenyl]thieno[3,4-c][2,1]benzothiazine-1-carboxamide is sourced from PubChem (CID 2820408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).