2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene

C14H13Cl3O2S — CID 107964575

IUPAC2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(C(Cl)c2cc(Cl)sc2Cl)cc1OC
InChIInChI=1S/C14H13Cl3O2S/c1-7-4-10(18-2)11(19-3)5-8(7)13(16)9-6-12(15)20-14(9)17/h4-6,13H,1-3H3
InChIKeyAKAZFMPYQSMAKG-UHFFFAOYSA-N
MW351.68 g/mol
LogP5.71
Rot. Bonds4

About 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene

2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene (PubChem CID 107964575) has the molecular formula C14H13Cl3O2S and a molecular weight of 351.68 g/mol. Its IUPAC name is 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
PubChem CID107964575
Molecular FormulaC14H13Cl3O2S
Molecular Weight351.68 g/mol
Exact Mass349.97
IUPAC Name2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(C(Cl)c2cc(Cl)sc2Cl)cc1OC
InChIInChI=1S/C14H13Cl3O2S/c1-7-4-10(18-2)11(19-3)5-8(7)13(16)9-6-12(15)20-14(9)17/h4-6,13H,1-3H3
InChIKeyAKAZFMPYQSMAKG-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.68
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 114021669
2,5-dichloro-3-[chloro-(3,5-dimethoxyphenyl)methyl]thiophene
CID 63436479
2-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]-5-methylthiophene
CID 61084080
2,3-dibromo-5-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538929
1-[chloro-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63435134
3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 107964976
1-[chloro-(2-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61084472
(2,5-dichlorothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanamine
CID 43344866
2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene
CID 63436429
2-chloro-1-(4,5-dimethoxy-2-methylphenyl)propan-1-ol
CID 116863696
1-[chloro-(3-chloro-4-iodophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 103210753
1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene
CID 63435216

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The IUPAC name of 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene (CID 107964575) is 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene is COc1cc(C)c(C(Cl)c2cc(Cl)sc2Cl)cc1OC.
What is the InChIKey of 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
The InChIKey is AKAZFMPYQSMAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3O2S/c1-7-4-10(18-2)11(19-3)5-8(7)13(16)9-6-12(15)20-14(9)17/h4-6,13H,1-3H3.
What are the key properties of 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene?
2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene has a molecular weight of 351.68 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene is sourced from PubChem (CID 107964575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).