2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene

C14H15BrO3S — CID 61096299

IUPAC2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(C(Br)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C14H15BrO3S/c1-16-10-7-9(8-11(17-2)14(10)18-3)13(15)12-5-4-6-19-12/h4-8,13H,1-3H3
InChIKeyPQAUQBYGRVEAPZ-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.26
Rot. Bonds5

About 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene

2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene (PubChem CID 61096299) has the molecular formula C14H15BrO3S and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene
PubChem CID61096299
Molecular FormulaC14H15BrO3S
Molecular Weight343.24 g/mol
Exact Mass341.99
IUPAC Name2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene
SMILESCOc1cc(C(Br)c2cccs2)cc(OC)c1OC
InChIInChI=1S/C14H15BrO3S/c1-16-10-7-9(8-11(17-2)14(10)18-3)13(15)12-5-4-6-19-12/h4-8,13H,1-3H3
InChIKeyPQAUQBYGRVEAPZ-UHFFFAOYSA-N
XLogP4.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene
CID 61083701
(R)-(4-bromo-3,5-dimethoxyphenyl)-thiophen-2-ylmethanamine
CID 171221826
2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 83068073
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 61097509
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
(4-bromo-2-methoxyphenyl)-thiophen-2-ylmethanol
CID 115369724
2-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 55149924
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 43406324
(1R)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398171
(R)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171225500
4-[(S)-amino(thiophen-2-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171203101
(S)-(4-chloro-3-methoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171211135

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene?
The IUPAC name of 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene (CID 61096299) is 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene?
The canonical SMILES for 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene is COc1cc(C(Br)c2cccs2)cc(OC)c1OC.
What is the InChIKey of 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene?
The InChIKey is PQAUQBYGRVEAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3S/c1-16-10-7-9(8-11(17-2)14(10)18-3)13(15)12-5-4-6-19-12/h4-8,13H,1-3H3.
What are the key properties of 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene?
2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene has a molecular weight of 343.24 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4,5-trimethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 61096299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).