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

C53H54N8O9S2 — CID 165010814

About 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

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 (PubChem CID 165010814) has the molecular formula C53H54N8O9S2 and a molecular weight of 1011.20 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;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165010814
• Molecular Formula: C53H54N8O9S2
• Molecular Weight: 1011.20 g/mol
• Exact Mass: 1010.35
• IUPAC Name: 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
• SMILES: CCCCOc1c(C(=O)OCC)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.CCCCOc1c(C(C)=O)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O
• InChI: InChI=1S/C27H28N4O5S.C26H26N4O4S/c1-4-6-10-36-24-23(27(33)35-5-2)25-21(9-11-37-25)31(26(24)32)17-19-14-29-30(16-19)15-18-7-8-20(13-28)22(12-18)34-3;1-4-5-9-34-24-23(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/h7-9,11-12,14,16H,4-6,10,15,17H2,1-3H3;6-8,10-11,13,15H,4-5,9,14,16H2,1-3H3
• InChIKey: JRENKDFHRWHUBK-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 207.51 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.20
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

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;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?

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;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate (CID 165010814) is 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.

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;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?

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;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate is CCCCOc1c(C(=O)OCC)c2sccc2n(Cc2cnn(Cc3ccc(C#N)c(OC)c3)c2)c1=O.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;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?

The InChIKey is JRENKDFHRWHUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S.C26H26N4O4S/c1-4-6-10-36-24-23(27(33)35-5-2)25-21(9-11-37-25)31(26(24)32)17-19-14-29-30(16-19)15-18-7-8-20(13-28)22(12-18)34-3;1-4-5-9-34-24-23(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/h7-9,11-12,14,16H,4-6,10,15,17H2,1-3H3;6-8,10-11,13,15H,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;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate?

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 has a molecular weight of 1011.20 g/mol, XLogP of 9.21, 21 rotatable bonds, 0 hydrogen bond donors, and 19 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;ethyl 6-butoxy-4-[[1-[(4-cyano-3-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 165010814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).