methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate

C14H14Br2O4S2 — CID 153493779

IUPACmethyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OCCCOc1c(Br)csc1C
InChIInChI=1S/C14H14Br2O4S2/c1-8-11(9(15)6-21-8)19-4-3-5-20-12-10(16)7-22-13(12)14(17)18-2/h6-7H,3-5H2,1-2H3
InChIKeyXKIUYRKIMLLYAW-UHFFFAOYSA-N
MW470.20 g/mol
LogP5.28
Rot. Bonds7

About methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate

methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate (PubChem CID 153493779) has the molecular formula C14H14Br2O4S2 and a molecular weight of 470.20 g/mol. Its IUPAC name is methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate
PubChem CID153493779
Molecular FormulaC14H14Br2O4S2
Molecular Weight470.20 g/mol
Exact Mass467.87
IUPAC Namemethyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(Br)c1OCCCOc1c(Br)csc1C
InChIInChI=1S/C14H14Br2O4S2/c1-8-11(9(15)6-21-8)19-4-3-5-20-12-10(16)7-22-13(12)14(17)18-2/h6-7H,3-5H2,1-2H3
InChIKeyXKIUYRKIMLLYAW-UHFFFAOYSA-N
XLogP5.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.20
LogP ≤ 55.28
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 methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate (CID 153493779) is methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate is COC(=O)c1scc(Br)c1OCCCOc1c(Br)csc1C.
What is the InChIKey of methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate?
The InChIKey is XKIUYRKIMLLYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2O4S2/c1-8-11(9(15)6-21-8)19-4-3-5-20-12-10(16)7-22-13(12)14(17)18-2/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate?
methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate has a molecular weight of 470.20 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[3-(4-bromo-2-methylthiophen-3-yl)oxypropoxy]thiophene-2-carboxylate is sourced from PubChem (CID 153493779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).