methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate

C20H26O6S2 — CID 11015443

IUPACmethyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1OCCCCCCCCOc1ccsc1C(=O)OC
InChIInChI=1S/C20H26O6S2/c1-23-19(21)17-15(9-13-27-17)25-11-7-5-3-4-6-8-12-26-16-10-14-28-18(16)20(22)24-2/h9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyMGNPHBTXCCAXQV-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.18
Rot. Bonds13

About methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate

methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate (PubChem CID 11015443) has the molecular formula C20H26O6S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate
PubChem CID11015443
Molecular FormulaC20H26O6S2
Molecular Weight426.56 g/mol
Exact Mass426.12
IUPAC Namemethyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1OCCCCCCCCOc1ccsc1C(=O)OC
InChIInChI=1S/C20H26O6S2/c1-23-19(21)17-15(9-13-27-17)25-11-7-5-3-4-6-8-12-26-16-10-14-28-18(16)20(22)24-2/h9-10,13-14H,3-8,11-12H2,1-2H3
InChIKeyMGNPHBTXCCAXQV-UHFFFAOYSA-N
XLogP5.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.18
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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Related Compounds

methyl 3-[(2-fluorophenyl)methoxy]thiophene-2-carboxylate
CID 134114884
methyl 3-carbonochloridothioyloxythiophene-2-carboxylate
CID 21291808
methyl 3-(dimethylcarbamothioyloxy)thiophene-2-carboxylate
CID 54043657
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-[tert-butyl(dimethyl)silyl]oxythiophene-2-carboxylate
CID 19432955
methyl 3-(trifluoromethylsulfonyloxy)thiophene-2-carboxylate
CID 11737832
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
3-[2-[2-[2-[2-[2-(2-carboxythiophen-3-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thiophene-2-carboxylic acid
CID 132917329
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896
2-[2-[3-(carboxymethoxy)thiophene-2-carbonyl]oxycarbonylthiophen-3-yl]oxyacetic acid
CID 87966564
3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid
CID 106708493
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate (CID 11015443) is methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate is COC(=O)c1sccc1OCCCCCCCCOc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate?
The InChIKey is MGNPHBTXCCAXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6S2/c1-23-19(21)17-15(9-13-27-17)25-11-7-5-3-4-6-8-12-26-16-10-14-28-18(16)20(22)24-2/h9-10,13-14H,3-8,11-12H2,1-2H3.
What are the key properties of methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate?
methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 5.18, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate is sourced from PubChem (CID 11015443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).