methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate

C14H9F3O4S — CID 172650963

IUPACmethyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C=O)s2)ccc1OC(F)(F)F
InChIInChI=1S/C14H9F3O4S/c1-20-13(19)10-6-8(12-5-3-9(7-18)22-12)2-4-11(10)21-14(15,16)17/h2-7H,1H3
InChIKeyIKOKZKOKWBTCKX-UHFFFAOYSA-N
MW330.28 g/mol
LogP3.91
Rot. Bonds4

About methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate

methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate (PubChem CID 172650963) has the molecular formula C14H9F3O4S and a molecular weight of 330.28 g/mol. Its IUPAC name is methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate
PubChem CID172650963
Molecular FormulaC14H9F3O4S
Molecular Weight330.28 g/mol
Exact Mass330.02
IUPAC Namemethyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(-c2ccc(C=O)s2)ccc1OC(F)(F)F
InChIInChI=1S/C14H9F3O4S/c1-20-13(19)10-6-8(12-5-3-9(7-18)22-12)2-4-11(10)21-14(15,16)17/h2-7H,1H3
InChIKeyIKOKZKOKWBTCKX-UHFFFAOYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(4-propylphenyl)-2-(trifluoromethoxy)benzoate
CID 71192054
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
methyl 5-(5-formylthiophen-2-yl)-2-methylfuran-3-carboxylate
CID 131843698
5-(4-bromo-3-methoxyphenyl)thiophene-2-carbaldehyde
CID 107622632
5-(4-ethoxy-3-fluorophenyl)thiophene-2-carbaldehyde
CID 82480842
5-(3-fluoro-4-methylphenyl)thiophene-2-carbaldehyde
CID 43153934
methyl 4-pyridin-4-yl-2-(trifluoromethoxy)benzoate
CID 46317670
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
5-(4-methylthiophen-2-yl)-2-(trifluoromethoxy)benzoic acid
CID 172650133
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134645588
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647

Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate (CID 172650963) is methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate is COC(=O)c1cc(-c2ccc(C=O)s2)ccc1OC(F)(F)F.
What is the InChIKey of methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate?
The InChIKey is IKOKZKOKWBTCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O4S/c1-20-13(19)10-6-8(12-5-3-9(7-18)22-12)2-4-11(10)21-14(15,16)17/h2-7H,1H3.
What are the key properties of methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate?
methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate has a molecular weight of 330.28 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-formylthiophen-2-yl)-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 172650963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).