N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide

C18H15F3N4O2S2 — CID 170267537

IUPACN-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide
SMILESCn1cc2c3cc(C(=O)N=S(C)(C)=O)sc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C18H15F3N4O2S2/c1-24-9-13-12-8-14(16(26)23-29(2,3)27)28-17(12)25(15(13)22-24)11-6-4-10(5-7-11)18(19,20)21/h4-9H,1-3H3
InChIKeyCCLBDRFXUFLOIO-UHFFFAOYSA-N
MW440.47 g/mol
LogP4.47
Rot. Bonds2

About N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide

N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide (PubChem CID 170267537) has the molecular formula C18H15F3N4O2S2 and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide
PubChem CID170267537
Molecular FormulaC18H15F3N4O2S2
Molecular Weight440.47 g/mol
Exact Mass440.06
IUPAC NameN-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide
SMILESCn1cc2c3cc(C(=O)N=S(C)(C)=O)sc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C18H15F3N4O2S2/c1-24-9-13-12-8-14(16(26)23-29(2,3)27)28-17(12)25(15(13)22-24)11-6-4-10(5-7-11)18(19,20)21/h4-9H,1-3H3
InChIKeyCCLBDRFXUFLOIO-UHFFFAOYSA-N
XLogP4.47
TPSA69.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-7-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole
CID 157038056
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
N,4-dimethyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,9-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide
CID 157038074
[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid
CID 157037680
3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037088
N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide
CID 157037848
4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037619
N-[dimethyl(oxo)-λ6-sulfanylidene]-3-methyl-4-[4-(trifluoromethyl)phenyl]triazolo[4,5-b]indole-7-carboxamide
CID 157037590
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838335
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037895

Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide?
The IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide (CID 170267537) is N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide.
What is the SMILES notation for N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide?
The canonical SMILES for N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide is Cn1cc2c3cc(C(=O)N=S(C)(C)=O)sc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide?
The InChIKey is CCLBDRFXUFLOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S2/c1-24-9-13-12-8-14(16(26)23-29(2,3)27)28-17(12)25(15(13)22-24)11-6-4-10(5-7-11)18(19,20)21/h4-9H,1-3H3.
What are the key properties of N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide?
N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide has a molecular weight of 440.47 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-7-[4-(trifluoromethyl)phenyl]-9-thia-4,5,7-triazatricyclo[6.3.0.02,6]undeca-1(8),2,5,10-tetraene-10-carboxamide is sourced from PubChem (CID 170267537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).