methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate

C26H31NO6S — CID 90811532

IUPACmethyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate
SMILESCCOCCOCCOCC1(c2ccc(OCc3cncc4sc(C(=O)OC)cc34)cc2)CC1
InChIInChI=1S/C26H31NO6S/c1-3-30-10-11-31-12-13-32-18-26(8-9-26)20-4-6-21(7-5-20)33-17-19-15-27-16-24-22(19)14-23(34-24)25(28)29-2/h4-7,14-16H,3,8-13,17-18H2,1-2H3
InChIKeyBRVHWEBLBOJQFY-UHFFFAOYSA-N
MW485.60 g/mol
LogP4.76
Rot. Bonds14

About methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate

methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate (PubChem CID 90811532) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate
PubChem CID90811532
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Namemethyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate
SMILESCCOCCOCCOCC1(c2ccc(OCc3cncc4sc(C(=O)OC)cc34)cc2)CC1
InChIInChI=1S/C26H31NO6S/c1-3-30-10-11-31-12-13-32-18-26(8-9-26)20-4-6-21(7-5-20)33-17-19-15-27-16-24-22(19)14-23(34-24)25(28)29-2/h4-7,14-16H,3,8-13,17-18H2,1-2H3
InChIKeyBRVHWEBLBOJQFY-UHFFFAOYSA-N
XLogP4.76
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate (CID 90811532) is methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate is CCOCCOCCOCC1(c2ccc(OCc3cncc4sc(C(=O)OC)cc34)cc2)CC1.
What is the InChIKey of methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is BRVHWEBLBOJQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-3-30-10-11-31-12-13-32-18-26(8-9-26)20-4-6-21(7-5-20)33-17-19-15-27-16-24-22(19)14-23(34-24)25(28)29-2/h4-7,14-16H,3,8-13,17-18H2,1-2H3.
What are the key properties of methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate?
methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 485.60 g/mol, XLogP of 4.76, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-[2-(2-ethoxyethoxy)ethoxymethyl]cyclopropyl]phenoxy]methyl]thieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 90811532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).