ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate

C27H29N3O6S — CID 164820302

IUPACethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(CC(=O)OC(C)(C)C)c2)c2ccsc12
InChIInChI=1S/C27H29N3O6S/c1-5-34-26(33)22-23(35-17-18-9-7-6-8-10-18)25(32)30(20-11-12-37-24(20)22)15-19-13-28-29(14-19)16-21(31)36-27(2,3)4/h6-14H,5,15-17H2,1-4H3
InChIKeyRDSLFRJUIADSCJ-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.41
Rot. Bonds9

About ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate

ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate (PubChem CID 164820302) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
PubChem CID164820302
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Nameethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(CC(=O)OC(C)(C)C)c2)c2ccsc12
InChIInChI=1S/C27H29N3O6S/c1-5-34-26(33)22-23(35-17-18-9-7-6-8-10-18)25(32)30(20-11-12-37-24(20)22)15-19-13-28-29(14-19)16-21(31)36-27(2,3)4/h6-14H,5,15-17H2,1-4H3
InChIKeyRDSLFRJUIADSCJ-UHFFFAOYSA-N
XLogP4.41
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate (CID 164820302) is ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(CC(=O)OC(C)(C)C)c2)c2ccsc12.
What is the InChIKey of ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is RDSLFRJUIADSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-5-34-26(33)22-23(35-17-18-9-7-6-8-10-18)25(32)30(20-11-12-37-24(20)22)15-19-13-28-29(14-19)16-21(31)36-27(2,3)4/h6-14H,5,15-17H2,1-4H3.
What are the key properties of ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 523.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 164820302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).