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

C23H16F4N4O3S — CID 121267856

IUPACmethyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)ccc3s2)c1
InChIInChI=1S/C23H16F4N4O3S/c1-34-21(32)12-7-15(20(28)29-10-12)19-8-11-6-14(3-5-18(11)35-19)30-22(33)31-17-9-13(23(25,26)27)2-4-16(17)24/h2-10H,1H3,(H2,28,29)(H2,30,31,33)
InChIKeyLSCATNNDFBVKMR-UHFFFAOYSA-N
MW504.47 g/mol
LogP6.13
Rot. Bonds4

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

methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (PubChem CID 121267856) has the molecular formula C23H16F4N4O3S and a molecular weight of 504.47 g/mol. Its IUPAC name is methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
PubChem CID121267856
Molecular FormulaC23H16F4N4O3S
Molecular Weight504.47 g/mol
Exact Mass504.09
IUPAC Namemethyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)ccc3s2)c1
InChIInChI=1S/C23H16F4N4O3S/c1-34-21(32)12-7-15(20(28)29-10-12)19-8-11-6-14(3-5-18(11)35-19)30-22(33)31-17-9-13(23(25,26)27)2-4-16(17)24/h2-10H,1H3,(H2,28,29)(H2,30,31,33)
InChIKeyLSCATNNDFBVKMR-UHFFFAOYSA-N
XLogP6.13
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 56.13
H-Bond Donors ≤ 53
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)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (CID 121267856) is methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)ccc3s2)c1.
What is the InChIKey of methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The InChIKey is LSCATNNDFBVKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4O3S/c1-34-21(32)12-7-15(20(28)29-10-12)19-8-11-6-14(3-5-18(11)35-19)30-22(33)31-17-9-13(23(25,26)27)2-4-16(17)24/h2-10H,1H3,(H2,28,29)(H2,30,31,33).
What are the key properties of methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
methyl 6-amino-5-[5-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate has a molecular weight of 504.47 g/mol, XLogP of 6.13, 4 rotatable bonds, 3 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)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121267856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).