2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene

C14H13Br2ClOS — CID 79975170

IUPAC2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C14H13Br2ClOS/c1-3-8-4-5-19-14(8)12(16)10-6-9(17)7-11(15)13(10)18-2/h4-7,12H,3H2,1-2H3
InChIKeyXNSJMPUEHVSBPG-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.22
Rot. Bonds4

About 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene

2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene (PubChem CID 79975170) has the molecular formula C14H13Br2ClOS and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene
PubChem CID79975170
Molecular FormulaC14H13Br2ClOS
Molecular Weight424.59 g/mol
Exact Mass421.87
IUPAC Name2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene
SMILESCCc1ccsc1C(Br)c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C14H13Br2ClOS/c1-3-8-4-5-19-14(8)12(16)10-6-9(17)7-11(15)13(10)18-2/h4-7,12H,3H2,1-2H3
InChIKeyXNSJMPUEHVSBPG-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene?
The IUPAC name of 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene (CID 79975170) is 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene.
What is the SMILES notation for 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene?
The canonical SMILES for 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene is CCc1ccsc1C(Br)c1cc(Cl)cc(Br)c1OC.
What is the InChIKey of 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene?
The InChIKey is XNSJMPUEHVSBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2ClOS/c1-3-8-4-5-19-14(8)12(16)10-6-9(17)7-11(15)13(10)18-2/h4-7,12H,3H2,1-2H3.
What are the key properties of 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene?
2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene has a molecular weight of 424.59 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene is sourced from PubChem (CID 79975170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).