methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate

C22H19F2N3O2S — CID 146216759

IUPACmethyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1CN(C)c1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-26(12-20-15(7-8-30-20)22(28)29-3)21-17(23)9-13(10-18(21)24)14-5-4-6-19-16(14)11-27(2)25-19/h4-11H,12H2,1-3H3
InChIKeyCRMOTGYPUMYLIM-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.00
Rot. Bonds5

About methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate

methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate (PubChem CID 146216759) has the molecular formula C22H19F2N3O2S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate
PubChem CID146216759
Molecular FormulaC22H19F2N3O2S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Namemethyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1CN(C)c1c(F)cc(-c2cccc3nn(C)cc23)cc1F
InChIInChI=1S/C22H19F2N3O2S/c1-26(12-20-15(7-8-30-20)22(28)29-3)21-17(23)9-13(10-18(21)24)14-5-4-6-19-16(14)11-27(2)25-19/h4-11H,12H2,1-3H3
InChIKeyCRMOTGYPUMYLIM-UHFFFAOYSA-N
XLogP5.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate (CID 146216759) is methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate is COC(=O)c1ccsc1CN(C)c1c(F)cc(-c2cccc3nn(C)cc23)cc1F.
What is the InChIKey of methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate?
The InChIKey is CRMOTGYPUMYLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O2S/c1-26(12-20-15(7-8-30-20)22(28)29-3)21-17(23)9-13(10-18(21)24)14-5-4-6-19-16(14)11-27(2)25-19/h4-11H,12H2,1-3H3.
What are the key properties of methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate?
methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,6-difluoro-N-methyl-4-(2-methylindazol-4-yl)anilino]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 146216759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).