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

C23H17F3N4O3S — CID 121267864

IUPACmethyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3s2)c1
InChIInChI=1S/C23H17F3N4O3S/c1-33-21(31)13-8-17(20(27)28-11-13)19-9-12-7-16(5-6-18(12)34-19)30-22(32)29-15-4-2-3-14(10-15)23(24,25)26/h2-11H,1H3,(H2,27,28)(H2,29,30,32)
InChIKeyUBICMXXPSIFNBD-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.99
Rot. Bonds4

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

methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (PubChem CID 121267864) has the molecular formula C23H17F3N4O3S and a molecular weight of 486.48 g/mol. Its IUPAC name is methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
PubChem CID121267864
Molecular FormulaC23H17F3N4O3S
Molecular Weight486.48 g/mol
Exact Mass486.10
IUPAC Namemethyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3s2)c1
InChIInChI=1S/C23H17F3N4O3S/c1-33-21(31)13-8-17(20(27)28-11-13)19-9-12-7-16(5-6-18(12)34-19)30-22(32)29-15-4-2-3-14(10-15)23(24,25)26/h2-11H,1H3,(H2,27,28)(H2,29,30,32)
InChIKeyUBICMXXPSIFNBD-UHFFFAOYSA-N
XLogP5.99
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 5-(4-{[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenyl]thio}pyridin-2-yl)-1H-pyrrole-3-carboxylate
CID 67042749
US9868726, Example 18
CID 121267840
US9868726, Example 17
CID 121267842
US9868726, Example 44
CID 121267851
US9868726, Example 8
CID 121267856
US9868726, Example 16
CID 121267866
US9868726, Example 6
CID 121267867
US9868726, Example 9
CID 121267868
US9868726, Example 14
CID 121267869
US9868726, Example 10
CID 121267878
US9868726, Example 38
CID 121267891
US9868726, Example 41
CID 121267893

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (CID 121267864) is methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3s2)c1.
What is the InChIKey of methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The InChIKey is UBICMXXPSIFNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S/c1-33-21(31)13-8-17(20(27)28-11-13)19-9-12-7-16(5-6-18(12)34-19)30-22(32)29-15-4-2-3-14(10-15)23(24,25)26/h2-11H,1H3,(H2,27,28)(H2,29,30,32).
What are the key properties of methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
methyl 6-amino-5-[5-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate has a molecular weight of 486.48 g/mol, XLogP of 5.99, 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-[[3-(trifluoromethyl)phenyl]carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121267864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).