6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C25H24N4O5S — CID 164820297

IUPAC6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCCCCOc1c(C(=O)O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O
InChIInChI=1S/C25H24N4O5S/c1-3-4-8-34-22-21(25(31)32)23-19(7-9-35-23)29(24(22)30)15-17-12-27-28(14-17)13-16-5-6-18(11-26)20(10-16)33-2/h5-7,9-10,12,14H,3-4,8,13,15H2,1-2H3,(H,31,32)
InChIKeyJNHLQQRFWOYHCN-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.11
Rot. Bonds10

About 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 164820297) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID164820297
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCCCCOc1c(C(=O)O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O
InChIInChI=1S/C25H24N4O5S/c1-3-4-8-34-22-21(25(31)32)23-19(7-9-35-23)29(24(22)30)15-17-12-27-28(14-17)13-16-5-6-18(11-26)20(10-16)33-2/h5-7,9-10,12,14H,3-4,8,13,15H2,1-2H3,(H,31,32)
InChIKeyJNHLQQRFWOYHCN-UHFFFAOYSA-N
XLogP4.11
TPSA119.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid with MolForge

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Related Compounds

US11584755, Example 26
CID 138512838
US11584755, Example 114
CID 138512856
US11584755, Example 113
CID 138512877
US11584755, Example 127
CID 138512889
US11584755, Example 129
CID 138512891
US11584755, Example 150
CID 138512894
US11584755, Example 126
CID 138512982
US11584755, Example 106
CID 138512989
Ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
CID 138512684
Ethyl 4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylate
CID 138512685
4-[[1-[(4-Cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxo-6-phenylmethoxythieno[3,2-b]pyridine-7-carboxylic acid
CID 138512837
Ethyl 4-[[1-[(4-bromo-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-butoxy-5-oxothieno[3,2-b]pyridine-7-carboxylate
CID 164820275

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 164820297) is 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CCCCOc1c(C(=O)O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.
What is the InChIKey of 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is JNHLQQRFWOYHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-3-4-8-34-22-21(25(31)32)23-19(7-9-35-23)29(24(22)30)15-17-12-27-28(14-17)13-16-5-6-18(11-26)20(10-16)33-2/h5-7,9-10,12,14H,3-4,8,13,15H2,1-2H3,(H,31,32).
What are the key properties of 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 492.56 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 164820297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).