(4-formyl-2-methoxyphenyl) thiophene-2-carboxylate

C13H10O4S — CID 776772

IUPAC(4-formyl-2-methoxyphenyl) thiophene-2-carboxylate
SMILESCOc1cc(C=O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C13H10O4S/c1-16-11-7-9(8-14)4-5-10(11)17-13(15)12-3-2-6-18-12/h2-8H,1H3
InChIKeyZOLFWKYWRIZFDP-UHFFFAOYSA-N
MW262.29 g/mol
LogP2.79
Rot. Bonds4

About (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate

(4-formyl-2-methoxyphenyl) thiophene-2-carboxylate (PubChem CID 776772) has the molecular formula C13H10O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) thiophene-2-carboxylate
PubChem CID776772
Molecular FormulaC13H10O4S
Molecular Weight262.29 g/mol
Exact Mass262.03
IUPAC Name(4-formyl-2-methoxyphenyl) thiophene-2-carboxylate
SMILESCOc1cc(C=O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C13H10O4S/c1-16-11-7-9(8-14)4-5-10(11)17-13(15)12-3-2-6-18-12/h2-8H,1H3
InChIKeyZOLFWKYWRIZFDP-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Vanillin acetate
CID 61229
Benzaldehyde, 4-(acetyloxy)-3-ethoxy-
CID 155708
5-Formyl-2-methoxyphenyl Acetate
CID 4099572
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl thiophene-2-carboxylate
CID 596162
3,4-Diacetoxybenzaldehyde
CID 1517488
(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-thiophen-2-yl-methanone
CID 656298
4-(Methoxycarbonyl)phenyl thiophene-2-carboxylate
CID 765269
4-Acetylphenyl 2-thiophenecarboxylate
CID 766060
3-Methoxy-4-{2-[(4-methylphenyl)thio]ethoxy}benzaldehyde
CID 2184087
3-Ethoxy-4-{2-[(4-methylphenyl)thio]ethoxy}benzaldehyde
CID 2188092
6,7-Dimethoxy-3-thiophen-3-yl-4-(trifluoromethyl)isochromen-1-one
CID 25058233
6,7-Dimethoxy-4-(4-methoxyphenyl)-3-thiophen-3-ylisochromen-1-one
CID 44142587

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate?
The IUPAC name of (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate (CID 776772) is (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate is COc1cc(C=O)ccc1OC(=O)c1cccs1.
What is the InChIKey of (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate?
The InChIKey is ZOLFWKYWRIZFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4S/c1-16-11-7-9(8-14)4-5-10(11)17-13(15)12-3-2-6-18-12/h2-8H,1H3.
What are the key properties of (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate?
(4-formyl-2-methoxyphenyl) thiophene-2-carboxylate has a molecular weight of 262.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 776772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).