4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid

C28H24N4O5S — CID 164820301

IUPAC4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid
SMILESCN(C(=O)Cn1cc(Cn2c(=O)c(OCc3ccccc3)c(C(=O)O)c3sccc32)cn1)c1ccccc1
InChIInChI=1S/C28H24N4O5S/c1-30(21-10-6-3-7-11-21)23(33)17-31-15-20(14-29-31)16-32-22-12-13-38-26(22)24(28(35)36)25(27(32)34)37-18-19-8-4-2-5-9-19/h2-15H,16-18H2,1H3,(H,35,36)
InChIKeyMULCRHJUCFYWBJ-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.25
Rot. Bonds9

About 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid

4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 164820301) has the molecular formula C28H24N4O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID164820301
Molecular FormulaC28H24N4O5S
Molecular Weight528.59 g/mol
Exact Mass528.15
IUPAC Name4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid
SMILESCN(C(=O)Cn1cc(Cn2c(=O)c(OCc3ccccc3)c(C(=O)O)c3sccc32)cn1)c1ccccc1
InChIInChI=1S/C28H24N4O5S/c1-30(21-10-6-3-7-11-21)23(33)17-31-15-20(14-29-31)16-32-22-12-13-38-26(22)24(28(35)36)25(27(32)34)37-18-19-8-4-2-5-9-19/h2-15H,16-18H2,1H3,(H,35,36)
InChIKeyMULCRHJUCFYWBJ-UHFFFAOYSA-N
XLogP4.25
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid (CID 164820301) is 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid is CN(C(=O)Cn1cc(Cn2c(=O)c(OCc3ccccc3)c(C(=O)O)c3sccc32)cn1)c1ccccc1.
What is the InChIKey of 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is MULCRHJUCFYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S/c1-30(21-10-6-3-7-11-21)23(33)17-31-15-20(14-29-31)16-32-22-12-13-38-26(22)24(28(35)36)25(27(32)34)37-18-19-8-4-2-5-9-19/h2-15H,16-18H2,1H3,(H,35,36).
What are the key properties of 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid?
4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 528.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(N-methylanilino)-2-oxoethyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 164820301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).