methyl 4-formylthiophene-2-carboxylate

C7H6O3S — CID 13156396

IUPACmethyl 4-formylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cs1
InChIInChI=1S/C7H6O3S/c1-10-7(9)6-2-5(3-8)4-11-6/h2-4H,1H3
InChIKeyANWBBQDQVAXJJX-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.35
Rot. Bonds2

About methyl 4-formylthiophene-2-carboxylate

methyl 4-formylthiophene-2-carboxylate (PubChem CID 13156396) has the molecular formula C7H6O3S and a molecular weight of 170.19 g/mol. Its IUPAC name is methyl 4-formylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-formylthiophene-2-carboxylate
PubChem CID13156396
Molecular FormulaC7H6O3S
Molecular Weight170.19 g/mol
Exact Mass170.00
IUPAC Namemethyl 4-formylthiophene-2-carboxylate
SMILESCOC(=O)c1cc(C=O)cs1
InChIInChI=1S/C7H6O3S/c1-10-7(9)6-2-5(3-8)4-11-6/h2-4H,1H3
InChIKeyANWBBQDQVAXJJX-UHFFFAOYSA-N
XLogP1.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Thiophenecarboxylic acid, 5-methyl-
CID 209069
Methyl thenoate
CID 79340
4-Methylthiophene-2-carboxylic acid
CID 2794584
Ethyl 2-thenoate
CID 76052
Thiophene-2,4-dicarboxylic acid
CID 255851
Methyl 3-methylthiophene-2-carboxylate
CID 580757
Methyl 4-methylthiophene-2-carboxylate
CID 2777593
3-Formylthiophene-2-carboxylic acid
CID 12280051
Butyl 2-thenoate
CID 91997
Methyl 5-formylthiophene-3-carboxylate
CID 818925
4H,5H,7H-thieno[2,3-c]pyran-5,7-dione
CID 13546406
Methyl 3-formylthiophene-2-carboxylate
CID 255849

Frequently Asked Questions

What is the IUPAC name of methyl 4-formylthiophene-2-carboxylate?
The IUPAC name of methyl 4-formylthiophene-2-carboxylate (CID 13156396) is methyl 4-formylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-formylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-formylthiophene-2-carboxylate is COC(=O)c1cc(C=O)cs1.
What is the InChIKey of methyl 4-formylthiophene-2-carboxylate?
The InChIKey is ANWBBQDQVAXJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3S/c1-10-7(9)6-2-5(3-8)4-11-6/h2-4H,1H3.
What are the key properties of methyl 4-formylthiophene-2-carboxylate?
methyl 4-formylthiophene-2-carboxylate has a molecular weight of 170.19 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formylthiophene-2-carboxylate is sourced from PubChem (CID 13156396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).