ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate

C22H16ClNO3S — CID 21084015

IUPACethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H16ClNO3S/c1-2-27-22(26)20-19(14-7-6-8-15(23)13-14)17-11-12-18(25)24(21(17)28-20)16-9-4-3-5-10-16/h3-13H,2H2,1H3
InChIKeyTWFWXIMBWVBMQK-UHFFFAOYSA-N
MW409.89 g/mol
LogP5.55
Rot. Bonds4

About ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate

ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 21084015) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID21084015
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Nameethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H16ClNO3S/c1-2-27-22(26)20-19(14-7-6-8-15(23)13-14)17-11-12-18(25)24(21(17)28-20)16-9-4-3-5-10-16/h3-13H,2H2,1H3
InChIKeyTWFWXIMBWVBMQK-UHFFFAOYSA-N
XLogP5.55
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 21084015) is ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2-c2ccccc2)c1-c1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is TWFWXIMBWVBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c1-2-27-22(26)20-19(14-7-6-8-15(23)13-14)17-11-12-18(25)24(21(17)28-20)16-9-4-3-5-10-16/h3-13H,2H2,1H3.
What are the key properties of ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 409.89 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 21084015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).