5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine

C22H27NOS — CID 57119221

IUPAC5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine
SMILESCCCCCOc1cc(C)nc2c(-c3c(C)cc(C)cc3C)csc12
InChIInChI=1S/C22H27NOS/c1-6-7-8-9-24-19-12-17(5)23-21-18(13-25-22(19)21)20-15(3)10-14(2)11-16(20)4/h10-13H,6-9H2,1-5H3
InChIKeyALDJRORKTBMKFR-UHFFFAOYSA-N
MW353.53 g/mol
LogP6.77
Rot. Bonds6

About 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine

5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine (PubChem CID 57119221) has the molecular formula C22H27NOS and a molecular weight of 353.53 g/mol. Its IUPAC name is 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine.

Molecular Properties

Compound Name5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine
PubChem CID57119221
Molecular FormulaC22H27NOS
Molecular Weight353.53 g/mol
Exact Mass353.18
IUPAC Name5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine
SMILESCCCCCOc1cc(C)nc2c(-c3c(C)cc(C)cc3C)csc12
InChIInChI=1S/C22H27NOS/c1-6-7-8-9-24-19-12-17(5)23-21-18(13-25-22(19)21)20-15(3)10-14(2)11-16(20)4/h10-13H,6-9H2,1-5H3
InChIKeyALDJRORKTBMKFR-UHFFFAOYSA-N
XLogP6.77
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.53
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine?
The IUPAC name of 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine (CID 57119221) is 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine.
What is the SMILES notation for 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine?
The canonical SMILES for 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine is CCCCCOc1cc(C)nc2c(-c3c(C)cc(C)cc3C)csc12.
What is the InChIKey of 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine?
The InChIKey is ALDJRORKTBMKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS/c1-6-7-8-9-24-19-12-17(5)23-21-18(13-25-22(19)21)20-15(3)10-14(2)11-16(20)4/h10-13H,6-9H2,1-5H3.
What are the key properties of 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine?
5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine has a molecular weight of 353.53 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-pentoxy-3-(2,4,6-trimethylphenyl)thieno[3,2-b]pyridine is sourced from PubChem (CID 57119221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).