4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile

C26H26N4O4S — CID 165010815

IUPAC4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile
SMILESCCCCOc1c(C(C)=O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O
InChIInChI=1S/C26H26N4O4S/c1-4-5-9-34-24-23(17(2)31)25-21(8-10-35-25)30(26(24)32)16-19-13-28-29(15-19)14-18-6-7-20(12-27)22(11-18)33-3/h6-8,10-11,13,15H,4-5,9,14,16H2,1-3H3
InChIKeyZNCMJNAJTHFQPK-UHFFFAOYSA-N
MW490.59 g/mol
LogP4.62
Rot. Bonds10

About 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile

4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 165010815) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID165010815
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile
SMILESCCCCOc1c(C(C)=O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O
InChIInChI=1S/C26H26N4O4S/c1-4-5-9-34-24-23(17(2)31)25-21(8-10-35-25)30(26(24)32)16-19-13-28-29(15-19)14-18-6-7-20(12-27)22(11-18)33-3/h6-8,10-11,13,15H,4-5,9,14,16H2,1-3H3
InChIKeyZNCMJNAJTHFQPK-UHFFFAOYSA-N
XLogP4.62
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US11584755, Example 26
CID 138512838
US11584755, Example 126
CID 138512982
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
6-Butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 164820297
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
Ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate
CID 164820311
Lithium;6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate;hydroxide;hydrate
CID 164995410
6-Butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid;4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-6-hydroxy-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
CID 165008816
4-[[4-[(7-Acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate
CID 165010814

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile (CID 165010815) is 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile is CCCCOc1c(C(C)=O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.
What is the InChIKey of 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is ZNCMJNAJTHFQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-4-5-9-34-24-23(17(2)31)25-21(8-10-35-25)30(26(24)32)16-19-13-28-29(15-19)14-18-6-7-20(12-27)22(11-18)33-3/h6-8,10-11,13,15H,4-5,9,14,16H2,1-3H3.
What are the key properties of 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile?
4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 490.59 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(7-acetyl-6-butoxy-5-oxothieno[3,2-b]pyridin-4-yl)methyl]pyrazol-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 165010815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).