ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate

C18H16Cl2N2O2S — CID 146500553

IUPACethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(-c3cccc(Cl)c3Cl)nccc2c1N(C)C
InChIInChI=1S/C18H16Cl2N2O2S/c1-4-24-18(23)17-15(22(2)3)11-8-9-21-14(16(11)25-17)10-6-5-7-12(19)13(10)20/h5-9H,4H2,1-3H3
InChIKeyWMSBBJFTQWSELB-UHFFFAOYSA-N
MW395.31 g/mol
LogP5.51
Rot. Bonds4

About ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate

ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate (PubChem CID 146500553) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate
PubChem CID146500553
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC Nameethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2c(-c3cccc(Cl)c3Cl)nccc2c1N(C)C
InChIInChI=1S/C18H16Cl2N2O2S/c1-4-24-18(23)17-15(22(2)3)11-8-9-21-14(16(11)25-17)10-6-5-7-12(19)13(10)20/h5-9H,4H2,1-3H3
InChIKeyWMSBBJFTQWSELB-UHFFFAOYSA-N
XLogP5.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.31
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate (CID 146500553) is ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate is CCOC(=O)c1sc2c(-c3cccc(Cl)c3Cl)nccc2c1N(C)C.
What is the InChIKey of ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is WMSBBJFTQWSELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c1-4-24-18(23)17-15(22(2)3)11-8-9-21-14(16(11)25-17)10-6-5-7-12(19)13(10)20/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate?
ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 395.31 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,3-dichlorophenyl)-3-(dimethylamino)thieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 146500553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).