2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione

C22H17ClFNO3S — CID 67300401

IUPAC2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCCC1(c2ccccc2F)C(=O)Nc2sc(Cl)c(-c3ccccc3OC)c2C1=O
InChIInChI=1S/C22H17ClFNO3S/c1-3-22(13-9-5-6-10-14(13)24)18(26)17-16(12-8-4-7-11-15(12)28-2)19(23)29-20(17)25-21(22)27/h4-11H,3H2,1-2H3,(H,25,27)
InChIKeyFWHDIJZALHLVPL-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.70
Rot. Bonds4

About 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione

2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (PubChem CID 67300401) has the molecular formula C22H17ClFNO3S and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
PubChem CID67300401
Molecular FormulaC22H17ClFNO3S
Molecular Weight429.90 g/mol
Exact Mass429.06
IUPAC Name2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione
SMILESCCC1(c2ccccc2F)C(=O)Nc2sc(Cl)c(-c3ccccc3OC)c2C1=O
InChIInChI=1S/C22H17ClFNO3S/c1-3-22(13-9-5-6-10-14(13)24)18(26)17-16(12-8-4-7-11-15(12)28-2)19(23)29-20(17)25-21(22)27/h4-11H,3H2,1-2H3,(H,25,27)
InChIKeyFWHDIJZALHLVPL-UHFFFAOYSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione (CID 67300401) is 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is CCC1(c2ccccc2F)C(=O)Nc2sc(Cl)c(-c3ccccc3OC)c2C1=O.
What is the InChIKey of 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is FWHDIJZALHLVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO3S/c1-3-22(13-9-5-6-10-14(13)24)18(26)17-16(12-8-4-7-11-15(12)28-2)19(23)29-20(17)25-21(22)27/h4-11H,3H2,1-2H3,(H,25,27).
What are the key properties of 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione?
2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 429.90 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethyl-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-7H-thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 67300401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).