5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide

C17H14BrF4N3O2S — CID 146339734

IUPAC5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide
SMILESCCSc1cc(Br)cnc1C(=O)Nc1cc2c(cc1NC)C(F)(F)OC2(F)F
InChIInChI=1S/C17H14BrF4N3O2S/c1-3-28-13-4-8(18)7-24-14(13)15(26)25-12-6-10-9(5-11(12)23-2)16(19,20)27-17(10,21)22/h4-7,23H,3H2,1-2H3,(H,25,26)
InChIKeyNTTIANYVUJJAJP-UHFFFAOYSA-N
MW480.28 g/mol
LogP5.38
Rot. Bonds5

About 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide

5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide (PubChem CID 146339734) has the molecular formula C17H14BrF4N3O2S and a molecular weight of 480.28 g/mol. Its IUPAC name is 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide
PubChem CID146339734
Molecular FormulaC17H14BrF4N3O2S
Molecular Weight480.28 g/mol
Exact Mass478.99
IUPAC Name5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide
SMILESCCSc1cc(Br)cnc1C(=O)Nc1cc2c(cc1NC)C(F)(F)OC2(F)F
InChIInChI=1S/C17H14BrF4N3O2S/c1-3-28-13-4-8(18)7-24-14(13)15(26)25-12-6-10-9(5-11(12)23-2)16(19,20)27-17(10,21)22/h4-7,23H,3H2,1-2H3,(H,25,26)
InChIKeyNTTIANYVUJJAJP-UHFFFAOYSA-N
XLogP5.38
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.28
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide?
The IUPAC name of 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide (CID 146339734) is 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide is CCSc1cc(Br)cnc1C(=O)Nc1cc2c(cc1NC)C(F)(F)OC2(F)F.
What is the InChIKey of 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide?
The InChIKey is NTTIANYVUJJAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF4N3O2S/c1-3-28-13-4-8(18)7-24-14(13)15(26)25-12-6-10-9(5-11(12)23-2)16(19,20)27-17(10,21)22/h4-7,23H,3H2,1-2H3,(H,25,26).
What are the key properties of 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide?
5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide has a molecular weight of 480.28 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethylsulfanyl-N-[1,1,3,3-tetrafluoro-6-(methylamino)-2-benzofuran-5-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146339734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).