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

C23H18ClNO3S — CID 21084043

IUPACethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2Cc2ccccc2Cl)c1-c1ccccc1
InChIInChI=1S/C23H18ClNO3S/c1-2-28-23(27)21-20(15-8-4-3-5-9-15)17-12-13-19(26)25(22(17)29-21)14-16-10-6-7-11-18(16)24/h3-13H,2,14H2,1H3
InChIKeyPLHGOGDKAXPPNP-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.61
Rot. Bonds5

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

ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 21084043) has the molecular formula C23H18ClNO3S and a molecular weight of 423.92 g/mol. Its IUPAC name is ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID21084043
Molecular FormulaC23H18ClNO3S
Molecular Weight423.92 g/mol
Exact Mass423.07
IUPAC Nameethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(ccc(=O)n2Cc2ccccc2Cl)c1-c1ccccc1
InChIInChI=1S/C23H18ClNO3S/c1-2-28-23(27)21-20(15-8-4-3-5-9-15)17-12-13-19(26)25(22(17)29-21)14-16-10-6-7-11-18(16)24/h3-13H,2,14H2,1H3
InChIKeyPLHGOGDKAXPPNP-UHFFFAOYSA-N
XLogP5.61
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate (CID 21084043) is ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2c(ccc(=O)n2Cc2ccccc2Cl)c1-c1ccccc1.
What is the InChIKey of ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is PLHGOGDKAXPPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3S/c1-2-28-23(27)21-20(15-8-4-3-5-9-15)17-12-13-19(26)25(22(17)29-21)14-16-10-6-7-11-18(16)24/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 423.92 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-chlorophenyl)methyl]-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 21084043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).