2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene

C28H31BrO6S2 — CID 158842081

IUPAC2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene
SMILESCCOCOc1c(-c2ccccc2OC)csc1Br.CCOCOc1cscc1-c1ccccc1OC
InChIInChI=1S/C14H15BrO3S.C14H16O3S/c1-3-17-9-18-13-11(8-19-14(13)15)10-6-4-5-7-12(10)16-2;1-3-16-10-17-14-9-18-8-12(14)11-6-4-5-7-13(11)15-2/h4-8H,3,9H2,1-2H3;4-9H,3,10H2,1-2H3
InChIKeyIYJFNFOHFRDACB-UHFFFAOYSA-N
MW607.59 g/mol
LogP8.36
Rot. Bonds12

About 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene

2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene (PubChem CID 158842081) has the molecular formula C28H31BrO6S2 and a molecular weight of 607.59 g/mol. Its IUPAC name is 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene.

Molecular Properties

Compound Name2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene
PubChem CID158842081
Molecular FormulaC28H31BrO6S2
Molecular Weight607.59 g/mol
Exact Mass606.07
IUPAC Name2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene
SMILESCCOCOc1c(-c2ccccc2OC)csc1Br.CCOCOc1cscc1-c1ccccc1OC
InChIInChI=1S/C14H15BrO3S.C14H16O3S/c1-3-17-9-18-13-11(8-19-14(13)15)10-6-4-5-7-12(10)16-2;1-3-16-10-17-14-9-18-8-12(14)11-6-4-5-7-13(11)15-2/h4-8H,3,9H2,1-2H3;4-9H,3,10H2,1-2H3
InChIKeyIYJFNFOHFRDACB-UHFFFAOYSA-N
XLogP8.36
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.59
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene?
The IUPAC name of 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene (CID 158842081) is 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene.
What is the SMILES notation for 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene?
The canonical SMILES for 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene is CCOCOc1c(-c2ccccc2OC)csc1Br.CCOCOc1cscc1-c1ccccc1OC.
What is the InChIKey of 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene?
The InChIKey is IYJFNFOHFRDACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3S.C14H16O3S/c1-3-17-9-18-13-11(8-19-14(13)15)10-6-4-5-7-12(10)16-2;1-3-16-10-17-14-9-18-8-12(14)11-6-4-5-7-13(11)15-2/h4-8H,3,9H2,1-2H3;4-9H,3,10H2,1-2H3.
What are the key properties of 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene?
2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene has a molecular weight of 607.59 g/mol, XLogP of 8.36, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene;3-(ethoxymethoxy)-4-(2-methoxyphenyl)thiophene is sourced from PubChem (CID 158842081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).