ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate

C18H13Cl2NO4S — CID 2095794

IUPACethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc2c1C
InChIInChI=1S/C18H13Cl2NO4S/c1-3-25-18(24)16-8(2)11-4-9(7-21-17(11)26-16)14(22)12-5-10(19)6-13(20)15(12)23/h4-7,23H,3H2,1-2H3
InChIKeyPSHWZEBXEZWHDD-UHFFFAOYSA-N
MW410.28 g/mol
LogP5.02
Rot. Bonds4

About ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate

ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate (PubChem CID 2095794) has the molecular formula C18H13Cl2NO4S and a molecular weight of 410.28 g/mol. Its IUPAC name is ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate
PubChem CID2095794
Molecular FormulaC18H13Cl2NO4S
Molecular Weight410.28 g/mol
Exact Mass408.99
IUPAC Nameethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc2c1C
InChIInChI=1S/C18H13Cl2NO4S/c1-3-25-18(24)16-8(2)11-4-9(7-21-17(11)26-16)14(22)12-5-10(19)6-13(20)15(12)23/h4-7,23H,3H2,1-2H3
InChIKeyPSHWZEBXEZWHDD-UHFFFAOYSA-N
XLogP5.02
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate (CID 2095794) is ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1sc2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc2c1C.
What is the InChIKey of ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is PSHWZEBXEZWHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4S/c1-3-25-18(24)16-8(2)11-4-9(7-21-17(11)26-16)14(22)12-5-10(19)6-13(20)15(12)23/h4-7,23H,3H2,1-2H3.
What are the key properties of ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate?
ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 410.28 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-dichloro-2-hydroxybenzoyl)-3-methylthieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2095794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).