7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

C24H25NO3S — CID 50811489

IUPAC7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCCCOc1ccccc1C1CC(=O)Nc2c(-c3ccc(OC)cc3)csc21
InChIInChI=1S/C24H25NO3S/c1-3-4-13-28-21-8-6-5-7-18(21)19-14-22(26)25-23-20(15-29-24(19)23)16-9-11-17(27-2)12-10-16/h5-12,15,19H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyVWAIXCYLBSDRFQ-UHFFFAOYSA-N
MW407.54 g/mol
LogP6.08
Rot. Bonds7

About 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one

7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 50811489) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
PubChem CID50811489
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
SMILESCCCCOc1ccccc1C1CC(=O)Nc2c(-c3ccc(OC)cc3)csc21
InChIInChI=1S/C24H25NO3S/c1-3-4-13-28-21-8-6-5-7-18(21)19-14-22(26)25-23-20(15-29-24(19)23)16-9-11-17(27-2)12-10-16/h5-12,15,19H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyVWAIXCYLBSDRFQ-UHFFFAOYSA-N
XLogP6.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one (CID 50811489) is 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is CCCCOc1ccccc1C1CC(=O)Nc2c(-c3ccc(OC)cc3)csc21.
What is the InChIKey of 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is VWAIXCYLBSDRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-3-4-13-28-21-8-6-5-7-18(21)19-14-22(26)25-23-20(15-29-24(19)23)16-9-11-17(27-2)12-10-16/h5-12,15,19H,3-4,13-14H2,1-2H3,(H,25,26).
What are the key properties of 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one?
7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 407.54 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-butoxyphenyl)-3-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 50811489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).