butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate

C24H21NO4S — CID 67233909

IUPACbutyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1ncc2cc(-c3ccc(Oc4ccccc4)cc3)sc2c1O
InChIInChI=1S/C24H21NO4S/c1-2-3-13-28-24(27)21-22(26)23-17(15-25-21)14-20(30-23)16-9-11-19(12-10-16)29-18-7-5-4-6-8-18/h4-12,14-15,26H,2-3,13H2,1H3
InChIKeyAHSGLZRAWXJRNN-UHFFFAOYSA-N
MW419.50 g/mol
LogP6.42
Rot. Bonds7

About butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate

butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate (PubChem CID 67233909) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namebutyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate
PubChem CID67233909
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Namebutyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate
SMILESCCCCOC(=O)c1ncc2cc(-c3ccc(Oc4ccccc4)cc3)sc2c1O
InChIInChI=1S/C24H21NO4S/c1-2-3-13-28-24(27)21-22(26)23-17(15-25-21)14-20(30-23)16-9-11-19(12-10-16)29-18-7-5-4-6-8-18/h4-12,14-15,26H,2-3,13H2,1H3
InChIKeyAHSGLZRAWXJRNN-UHFFFAOYSA-N
XLogP6.42
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate with MolForge

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Related Compounds

butyl 7-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712966
butyl 1-chloro-4-hydroxy-6-phenoxyisoquinoline-3-carboxylate
CID 86595469
butyl 6-(3-chloro-4-fluorophenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712902
butyl 6-(3-fluoro-5-methoxyphenoxy)-4-hydroxyisoquinoline-3-carboxylate
CID 66712881
dioctyl benzene-1,2-dicarboxylate;phenoxybenzene
CID 158493945
2-[[4-hydroxy-7-methyl-2-(4-phenoxyphenyl)thieno[2,3-c]pyridine-5-carbonyl]amino]acetic acid
CID 11844978
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
bromo 4-hydroxy-7-phenoxyisoquinoline-3-carboxylate
CID 155163629
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 7-hydroxy-4-thiophen-2-ylthieno[3,2-c]pyridine-6-carboxylate
CID 67233627
butyl 1-chloro-4-hydroxy-5-phenylisoquinoline-3-carboxylate
CID 86014617

Frequently Asked Questions

What is the IUPAC name of butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate?
The IUPAC name of butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate (CID 67233909) is butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate.
What is the SMILES notation for butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate?
The canonical SMILES for butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate is CCCCOC(=O)c1ncc2cc(-c3ccc(Oc4ccccc4)cc3)sc2c1O.
What is the InChIKey of butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate?
The InChIKey is AHSGLZRAWXJRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-2-3-13-28-24(27)21-22(26)23-17(15-25-21)14-20(30-23)16-9-11-19(12-10-16)29-18-7-5-4-6-8-18/h4-12,14-15,26H,2-3,13H2,1H3.
What are the key properties of butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate?
butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-hydroxy-2-(4-phenoxyphenyl)thieno[3,2-c]pyridine-6-carboxylate is sourced from PubChem (CID 67233909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).