methyl 4-(5-formylthiophen-2-yl)but-3-enoate

C10H10O3S — CID 170500312

IUPACmethyl 4-(5-formylthiophen-2-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(C=O)s1
InChIInChI=1S/C10H10O3S/c1-13-10(12)4-2-3-8-5-6-9(7-11)14-8/h2-3,5-7H,4H2,1H3
InChIKeyWSNDWWGAXFFQOR-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.14
Rot. Bonds4

About methyl 4-(5-formylthiophen-2-yl)but-3-enoate

methyl 4-(5-formylthiophen-2-yl)but-3-enoate (PubChem CID 170500312) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is methyl 4-(5-formylthiophen-2-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(5-formylthiophen-2-yl)but-3-enoate
PubChem CID170500312
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Namemethyl 4-(5-formylthiophen-2-yl)but-3-enoate
SMILESCOC(=O)CC=Cc1ccc(C=O)s1
InChIInChI=1S/C10H10O3S/c1-13-10(12)4-2-3-8-5-6-9(7-11)14-8/h2-3,5-7H,4H2,1H3
InChIKeyWSNDWWGAXFFQOR-UHFFFAOYSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.14
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

methyl (Z)-4-(5-methylthiophen-2-yl)but-3-enoate
CID 117267850
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate
CID 170795521
ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170796387
methyl 4-(5-formyl-2-methylphenyl)but-3-enoate
CID 170500810
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
methyl 4-(5-methyl-1,3-thiazol-2-yl)but-3-enoate
CID 170500293
methyl 4-[4-(cyanomethyl)phenyl]but-3-enoate
CID 170500920
methyl 4-(3-chloro-5-formylphenyl)but-3-enoate
CID 170500784
methyl 4-(4-isocyanatophenyl)but-3-enoate
CID 170500997
methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170500725
methyl 4-(5-methyl-2-pyridinyl)but-3-enoate
CID 170500370

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-formylthiophen-2-yl)but-3-enoate?
The IUPAC name of methyl 4-(5-formylthiophen-2-yl)but-3-enoate (CID 170500312) is methyl 4-(5-formylthiophen-2-yl)but-3-enoate.
What is the SMILES notation for methyl 4-(5-formylthiophen-2-yl)but-3-enoate?
The canonical SMILES for methyl 4-(5-formylthiophen-2-yl)but-3-enoate is COC(=O)CC=Cc1ccc(C=O)s1.
What is the InChIKey of methyl 4-(5-formylthiophen-2-yl)but-3-enoate?
The InChIKey is WSNDWWGAXFFQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-13-10(12)4-2-3-8-5-6-9(7-11)14-8/h2-3,5-7H,4H2,1H3.
What are the key properties of methyl 4-(5-formylthiophen-2-yl)but-3-enoate?
methyl 4-(5-formylthiophen-2-yl)but-3-enoate has a molecular weight of 210.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-formylthiophen-2-yl)but-3-enoate is sourced from PubChem (CID 170500312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).