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

C26H31ClN2O3S — CID 133053835

IUPACbutyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCCCCOC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12
InChIInChI=1S/C26H31ClN2O3S/c1-2-3-16-32-26(30)20-11-12-28-22-18-23(33-25(20)22)24(19-9-5-6-10-21(19)27)31-17-15-29-13-7-4-8-14-29/h5-6,9-12,18,24H,2-4,7-8,13-17H2,1H3
InChIKeyKCBPXRXTIGQYGB-UHFFFAOYSA-N
MW487.07 g/mol
LogP6.50
Rot. Bonds10

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

butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate (PubChem CID 133053835) has the molecular formula C26H31ClN2O3S and a molecular weight of 487.07 g/mol. Its IUPAC name is butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namebutyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate
PubChem CID133053835
Molecular FormulaC26H31ClN2O3S
Molecular Weight487.07 g/mol
Exact Mass486.17
IUPAC Namebutyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate
SMILESCCCCOC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12
InChIInChI=1S/C26H31ClN2O3S/c1-2-3-16-32-26(30)20-11-12-28-22-18-23(33-25(20)22)24(19-9-5-6-10-21(19)27)31-17-15-29-13-7-4-8-14-29/h5-6,9-12,18,24H,2-4,7-8,13-17H2,1H3
InChIKeyKCBPXRXTIGQYGB-UHFFFAOYSA-N
XLogP6.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.07
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The IUPAC name of butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate (CID 133053835) is butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate is CCCCOC(=O)c1ccnc2cc(C(OCCN3CCCCC3)c3ccccc3Cl)sc12.
What is the InChIKey of butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
The InChIKey is KCBPXRXTIGQYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O3S/c1-2-3-16-32-26(30)20-11-12-28-22-18-23(33-25(20)22)24(19-9-5-6-10-21(19)27)31-17-15-29-13-7-4-8-14-29/h5-6,9-12,18,24H,2-4,7-8,13-17H2,1H3.
What are the key properties of butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate?
butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate has a molecular weight of 487.07 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethoxy)methyl]thieno[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 133053835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).