6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide

C24H19F4N5O3S2 — CID 121267867

IUPAC6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESCS(C)(=O)=NC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)ccc3s2)c1
InChIInChI=1S/C24H19F4N5O3S2/c1-38(2,36)33-22(34)13-8-16(21(29)30-11-13)20-9-12-7-15(4-6-19(12)37-20)31-23(35)32-18-10-14(24(26,27)28)3-5-17(18)25/h3-11H,1-2H3,(H2,29,30)(H2,31,32,35)
InChIKeyXTCSSXNPALQZJQ-UHFFFAOYSA-N
MW565.57 g/mol
LogP6.22
Rot. Bonds4

About 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide

6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 121267867) has the molecular formula C24H19F4N5O3S2 and a molecular weight of 565.57 g/mol. Its IUPAC name is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID121267867
Molecular FormulaC24H19F4N5O3S2
Molecular Weight565.57 g/mol
Exact Mass565.09
IUPAC Name6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESCS(C)(=O)=NC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)ccc3s2)c1
InChIInChI=1S/C24H19F4N5O3S2/c1-38(2,36)33-22(34)13-8-16(21(29)30-11-13)20-9-12-7-15(4-6-19(12)37-20)31-23(35)32-18-10-14(24(26,27)28)3-5-17(18)25/h3-11H,1-2H3,(H2,29,30)(H2,31,32,35)
InChIKeyXTCSSXNPALQZJQ-UHFFFAOYSA-N
XLogP6.22
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.57
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 121267867) is 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide is CS(C)(=O)=NC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)ccc3s2)c1.
What is the InChIKey of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is XTCSSXNPALQZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O3S2/c1-38(2,36)33-22(34)13-8-16(21(29)30-11-13)20-9-12-7-15(4-6-19(12)37-20)31-23(35)32-18-10-14(24(26,27)28)3-5-17(18)25/h3-11H,1-2H3,(H2,29,30)(H2,31,32,35).
What are the key properties of 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide?
6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 565.57 g/mol, XLogP of 6.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[dimethyl(oxo)-λ6-sulfanylidene]-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121267867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).