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

C15H16BrClO3S — CID 79999407

IUPAC2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1ccc(C(Cl)c2cc(C)c(Br)s2)c(OC)c1OC
InChIInChI=1S/C15H16BrClO3S/c1-8-7-11(21-15(8)16)12(17)9-5-6-10(18-2)14(20-4)13(9)19-3/h5-7,12H,1-4H3
InChIKeySDZYPSCGVBXXLT-UHFFFAOYSA-N
MW391.71 g/mol
LogP5.17
Rot. Bonds5

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

2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene (PubChem CID 79999407) has the molecular formula C15H16BrClO3S and a molecular weight of 391.71 g/mol. Its IUPAC name is 2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene
PubChem CID79999407
Molecular FormulaC15H16BrClO3S
Molecular Weight391.71 g/mol
Exact Mass389.97
IUPAC Name2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1ccc(C(Cl)c2cc(C)c(Br)s2)c(OC)c1OC
InChIInChI=1S/C15H16BrClO3S/c1-8-7-11(21-15(8)16)12(17)9-5-6-10(18-2)14(20-4)13(9)19-3/h5-7,12H,1-4H3
InChIKeySDZYPSCGVBXXLT-UHFFFAOYSA-N
XLogP5.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.71
LogP ≤ 55.17
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

2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
CID 79992124
(5-bromo-4-methylthiophen-2-yl)-(4-methoxynaphthalen-1-yl)methanol
CID 79998988
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
CID 79997174
2,3-dibromo-5-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538929
2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
CID 79991791
(5-chloro-4-methylthiophen-2-yl)-(2,3,4-trimethoxyphenyl)methanol
CID 102764426
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
CID 80538678
(5-bromo-4-methylthiophen-2-yl)-(5-chloro-2-methoxyphenyl)methanamine
CID 79991105
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
CID 79997347
2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 81477529
2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
CID 80534556

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene (CID 79999407) is 2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene is COc1ccc(C(Cl)c2cc(C)c(Br)s2)c(OC)c1OC.
What is the InChIKey of 2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene?
The InChIKey is SDZYPSCGVBXXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClO3S/c1-8-7-11(21-15(8)16)12(17)9-5-6-10(18-2)14(20-4)13(9)19-3/h5-7,12H,1-4H3.
What are the key properties of 2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene?
2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene has a molecular weight of 391.71 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 79999407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).