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

C30H26N4O5S — CID 138512685

IUPACethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c2ccsc12
InChIInChI=1S/C30H26N4O5S/c1-3-38-30(36)26-27(39-19-20-7-5-4-6-8-20)29(35)34(24-11-12-40-28(24)26)18-22-15-32-33(17-22)16-21-9-10-23(14-31)25(13-21)37-2/h4-13,15,17H,3,16,18-19H2,1-2H3
InChIKeyQIZHBQSLSLMJTG-UHFFFAOYSA-N
MW554.63 g/mol
LogP4.99
Rot. Bonds10

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

ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate (PubChem CID 138512685) has the molecular formula C30H26N4O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
PubChem CID138512685
Molecular FormulaC30H26N4O5S
Molecular Weight554.63 g/mol
Exact Mass554.16
IUPAC Nameethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c2ccsc12
InChIInChI=1S/C30H26N4O5S/c1-3-38-30(36)26-27(39-19-20-7-5-4-6-8-20)29(35)34(24-11-12-40-28(24)26)18-22-15-32-33(17-22)16-21-9-10-23(14-31)25(13-21)37-2/h4-13,15,17H,3,16,18-19H2,1-2H3
InChIKeyQIZHBQSLSLMJTG-UHFFFAOYSA-N
XLogP4.99
TPSA108.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate (CID 138512685) is ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c2ccsc12.
What is the InChIKey of ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is QIZHBQSLSLMJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5S/c1-3-38-30(36)26-27(39-19-20-7-5-4-6-8-20)29(35)34(24-11-12-40-28(24)26)18-22-15-32-33(17-22)16-21-9-10-23(14-31)25(13-21)37-2/h4-13,15,17H,3,16,18-19H2,1-2H3.
What are the key properties of ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 554.63 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 138512685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).