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

C27H24N4O4S — CID 138512836

IUPACethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(-c3ccc(N)cc3)c2)c2ccsc12
InChIInChI=1S/C27H24N4O4S/c1-2-34-27(33)23-24(35-17-18-6-4-3-5-7-18)26(32)30(22-12-13-36-25(22)23)15-19-14-29-31(16-19)21-10-8-20(28)9-11-21/h3-14,16H,2,15,17,28H2,1H3
InChIKeyMYTWXNMDLKTMLB-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.63
Rot. Bonds8

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

ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate (PubChem CID 138512836) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
PubChem CID138512836
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Nameethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(-c3ccc(N)cc3)c2)c2ccsc12
InChIInChI=1S/C27H24N4O4S/c1-2-34-27(33)23-24(35-17-18-6-4-3-5-7-18)26(32)30(22-12-13-36-25(22)23)15-19-14-29-31(16-19)21-10-8-20(28)9-11-21/h3-14,16H,2,15,17,28H2,1H3
InChIKeyMYTWXNMDLKTMLB-UHFFFAOYSA-N
XLogP4.63
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate (CID 138512836) is ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1c(OCc2ccccc2)c(=O)n(Cc2cnn(-c3ccc(N)cc3)c2)c2ccsc12.
What is the InChIKey of ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is MYTWXNMDLKTMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-2-34-27(33)23-24(35-17-18-6-4-3-5-7-18)26(32)30(22-12-13-36-25(22)23)15-19-14-29-31(16-19)21-10-8-20(28)9-11-21/h3-14,16H,2,15,17,28H2,1H3.
What are the key properties of ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate?
ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-aminophenyl)pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 138512836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).