methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate

C25H22N4O3S — CID 171348500

IUPACmethyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(C)c4)ccn23)cc1OC(C)c1ccccc1
InChIInChI=1S/C25H22N4O3S/c1-16(17-7-5-4-6-8-17)32-21-12-22(33-24(21)25(30)31-3)20-14-26-23-11-18(9-10-29(20)23)19-13-27-28(2)15-19/h4-16H,1-3H3
InChIKeyVMEJFHVABLNPMC-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.39
Rot. Bonds6

About methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate

methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate (PubChem CID 171348500) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate
PubChem CID171348500
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Namemethyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2cnc3cc(-c4cnn(C)c4)ccn23)cc1OC(C)c1ccccc1
InChIInChI=1S/C25H22N4O3S/c1-16(17-7-5-4-6-8-17)32-21-12-22(33-24(21)25(30)31-3)20-14-26-23-11-18(9-10-29(20)23)19-13-27-28(2)15-19/h4-16H,1-3H3
InChIKeyVMEJFHVABLNPMC-UHFFFAOYSA-N
XLogP5.39
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate?
The IUPAC name of methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate (CID 171348500) is methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate is COC(=O)c1sc(-c2cnc3cc(-c4cnn(C)c4)ccn23)cc1OC(C)c1ccccc1.
What is the InChIKey of methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate?
The InChIKey is VMEJFHVABLNPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16(17-7-5-4-6-8-17)32-21-12-22(33-24(21)25(30)31-3)20-14-26-23-11-18(9-10-29(20)23)19-13-27-28(2)15-19/h4-16H,1-3H3.
What are the key properties of methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate?
methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-3-(1-phenylethoxy)thiophene-2-carboxylate is sourced from PubChem (CID 171348500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).