ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate

C24H27ClN2O3S — CID 133053875

IUPACethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12
InChIInChI=1S/C24H27ClN2O3S/c1-2-29-24(28)18-10-11-26-20-16-21(31-23(18)20)22(17-8-4-5-9-19(17)25)30-15-14-27-12-6-3-7-13-27/h4-5,8-11,16,22H,2-3,6-7,12-15H2,1H3
InChIKeyZCTNRBONUFWVET-UHFFFAOYSA-N
MW459.01 g/mol
LogP5.72
Rot. Bonds8

About ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate

ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate (PubChem CID 133053875) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate
PubChem CID133053875
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC Nameethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12
InChIInChI=1S/C24H27ClN2O3S/c1-2-29-24(28)18-10-11-26-20-16-21(31-23(18)20)22(17-8-4-5-9-19(17)25)30-15-14-27-12-6-3-7-13-27/h4-5,8-11,16,22H,2-3,6-7,12-15H2,1H3
InChIKeyZCTNRBONUFWVET-UHFFFAOYSA-N
XLogP5.72
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate (CID 133053875) is ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate is CCOC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12.
What is the InChIKey of ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is ZCTNRBONUFWVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-2-29-24(28)18-10-11-26-20-16-21(31-23(18)20)22(17-8-4-5-9-19(17)25)30-15-14-27-12-6-3-7-13-27/h4-5,8-11,16,22H,2-3,6-7,12-15H2,1H3.
What are the key properties of ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 459.01 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 133053875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).