methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

C23H15F4N3O3S — CID 121267851

IUPACmethyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)c4cc(C(F)(F)F)ccc4F)ccc3s2)c1
InChIInChI=1S/C23H15F4N3O3S/c1-33-22(32)12-7-16(20(28)29-10-12)19-8-11-6-14(3-5-18(11)34-19)30-21(31)15-9-13(23(25,26)27)2-4-17(15)24/h2-10H,1H3,(H2,28,29)(H,30,31)
InChIKeyWXOHYJXDQIRXPC-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.74
Rot. Bonds4

About methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (PubChem CID 121267851) has the molecular formula C23H15F4N3O3S and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
PubChem CID121267851
Molecular FormulaC23H15F4N3O3S
Molecular Weight489.45 g/mol
Exact Mass489.08
IUPAC Namemethyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)c4cc(C(F)(F)F)ccc4F)ccc3s2)c1
InChIInChI=1S/C23H15F4N3O3S/c1-33-22(32)12-7-16(20(28)29-10-12)19-8-11-6-14(3-5-18(11)34-19)30-21(31)15-9-13(23(25,26)27)2-4-17(15)24/h2-10H,1H3,(H2,28,29)(H,30,31)
InChIKeyWXOHYJXDQIRXPC-UHFFFAOYSA-N
XLogP5.74
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (CID 121267851) is methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)c4cc(C(F)(F)F)ccc4F)ccc3s2)c1.
What is the InChIKey of methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The InChIKey is WXOHYJXDQIRXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N3O3S/c1-33-22(32)12-7-16(20(28)29-10-12)19-8-11-6-14(3-5-18(11)34-19)30-21(31)15-9-13(23(25,26)27)2-4-17(15)24/h2-10H,1H3,(H2,28,29)(H,30,31).
What are the key properties of methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121267851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).