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

C25H29ClN2O3S — CID 133053809

IUPACpropan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12
InChIInChI=1S/C25H29ClN2O3S/c1-17(2)31-25(29)19-10-11-27-21-16-22(32-24(19)21)23(18-8-4-5-9-20(18)26)30-15-14-28-12-6-3-7-13-28/h4-5,8-11,16-17,23H,3,6-7,12-15H2,1-2H3
InChIKeyFLTREYGYQMPWII-UHFFFAOYSA-N
MW473.04 g/mol
LogP6.11
Rot. Bonds8

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

propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate (PubChem CID 133053809) has the molecular formula C25H29ClN2O3S and a molecular weight of 473.04 g/mol. Its IUPAC name is propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate
PubChem CID133053809
Molecular FormulaC25H29ClN2O3S
Molecular Weight473.04 g/mol
Exact Mass472.16
IUPAC Namepropan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12
InChIInChI=1S/C25H29ClN2O3S/c1-17(2)31-25(29)19-10-11-27-21-16-22(32-24(19)21)23(18-8-4-5-9-20(18)26)30-15-14-28-12-6-3-7-13-28/h4-5,8-11,16-17,23H,3,6-7,12-15H2,1-2H3
InChIKeyFLTREYGYQMPWII-UHFFFAOYSA-N
XLogP6.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate (CID 133053809) is propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate is CC(C)OC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12.
What is the InChIKey of propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is FLTREYGYQMPWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3S/c1-17(2)31-25(29)19-10-11-27-21-16-22(32-24(19)21)23(18-8-4-5-9-20(18)26)30-15-14-28-12-6-3-7-13-28/h4-5,8-11,16-17,23H,3,6-7,12-15H2,1-2H3.
What are the key properties of propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 473.04 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 133053809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).