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

C14H15ClO3S — CID 61084070

IUPAC3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Cl)c2ccsc2)c(OC)c1OC
InChIInChI=1S/C14H15ClO3S/c1-16-11-5-4-10(13(17-2)14(11)18-3)12(15)9-6-7-19-8-9/h4-8,12H,1-3H3
InChIKeyYLDDHHHEEDHPHN-UHFFFAOYSA-N
MW298.79 g/mol
LogP4.10
Rot. Bonds5

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

3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene (PubChem CID 61084070) has the molecular formula C14H15ClO3S and a molecular weight of 298.79 g/mol. Its IUPAC name is 3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene
PubChem CID61084070
Molecular FormulaC14H15ClO3S
Molecular Weight298.79 g/mol
Exact Mass298.04
IUPAC Name3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Cl)c2ccsc2)c(OC)c1OC
InChIInChI=1S/C14H15ClO3S/c1-16-11-5-4-10(13(17-2)14(11)18-3)12(15)9-6-7-19-8-9/h4-8,12H,1-3H3
InChIKeyYLDDHHHEEDHPHN-UHFFFAOYSA-N
XLogP4.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 54.10
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-thiophen-3-yl-1-(2,3,4-trimethoxyphenyl)ethanamine
CID 61079011
3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiophene
CID 79597717
2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene
CID 79999407
1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
(2,3,4-trimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methanol
CID 10570762
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
1-(3-chlorothiophen-2-yl)-N-methyl-1-(2,3,4-trimethoxyphenyl)methanamine
CID 80528928
1-(5-chloro-2-methoxyphenyl)-N-methyl-1-thiophen-3-ylmethanamine
CID 62791195
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 63435890
methyl 2-chloro-2-(2,3,4-trimethoxyphenyl)acetate
CID 62226416
(R)-(2-methoxyphenyl)-thiophen-3-ylmethanol
CID 93312294
(2-chloro-4,5-dimethoxyphenyl)-thiophen-3-ylmethanol
CID 61081785

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene?
The IUPAC name of 3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene (CID 61084070) is 3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene.
What is the SMILES notation for 3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene?
The canonical SMILES for 3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene is COc1ccc(C(Cl)c2ccsc2)c(OC)c1OC.
What is the InChIKey of 3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene?
The InChIKey is YLDDHHHEEDHPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO3S/c1-16-11-5-4-10(13(17-2)14(11)18-3)12(15)9-6-7-19-8-9/h4-8,12H,1-3H3.
What are the key properties of 3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene?
3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene has a molecular weight of 298.79 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,3,4-trimethoxyphenyl)methyl]thiophene is sourced from PubChem (CID 61084070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).