methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

C22H16F2N4O3S — CID 121267866

IUPACmethyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccc(F)cc4F)ccc3s2)c1
InChIInChI=1S/C22H16F2N4O3S/c1-31-21(29)12-7-15(20(25)26-10-12)19-8-11-6-14(3-5-18(11)32-19)27-22(30)28-17-4-2-13(23)9-16(17)24/h2-10H,1H3,(H2,25,26)(H2,27,28,30)
InChIKeySDQXQGSVVDEHLF-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.25
Rot. Bonds4

About methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate

methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (PubChem CID 121267866) has the molecular formula C22H16F2N4O3S and a molecular weight of 454.46 g/mol. Its IUPAC name is methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
PubChem CID121267866
Molecular FormulaC22H16F2N4O3S
Molecular Weight454.46 g/mol
Exact Mass454.09
IUPAC Namemethyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccc(F)cc4F)ccc3s2)c1
InChIInChI=1S/C22H16F2N4O3S/c1-31-21(29)12-7-15(20(25)26-10-12)19-8-11-6-14(3-5-18(11)32-19)27-22(30)28-17-4-2-13(23)9-16(17)24/h2-10H,1H3,(H2,25,26)(H2,27,28,30)
InChIKeySDQXQGSVVDEHLF-UHFFFAOYSA-N
XLogP5.25
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 6-amino-5-[5-[(2,4-difluorophenyl)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 73
CID 121267845
US9868726, Example 44
CID 121267851
US9868726, Example 8
CID 121267856
US9868726, Example 7
CID 121267864
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

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate (CID 121267866) is methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is COC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)Nc4ccc(F)cc4F)ccc3s2)c1.
What is the InChIKey of methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
The InChIKey is SDQXQGSVVDEHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O3S/c1-31-21(29)12-7-15(20(25)26-10-12)19-8-11-6-14(3-5-18(11)32-19)27-22(30)28-17-4-2-13(23)9-16(17)24/h2-10H,1H3,(H2,25,26)(H2,27,28,30).
What are the key properties of methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate?
methyl 6-amino-5-[5-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate has a molecular weight of 454.46 g/mol, XLogP of 5.25, 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-[(2,4-difluorophenyl)carbamoylamino]-1-benzothiophen-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 121267866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).