ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate

C13H16O3S — CID 57221839

IUPACethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(C=O)s2)CCCC1
InChIInChI=1S/C13H16O3S/c1-2-16-12(15)13(7-3-4-8-13)11-6-5-10(9-14)17-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyQHGUDACQIRVUNI-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.94
Rot. Bonds4

About ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate

ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate (PubChem CID 57221839) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate
PubChem CID57221839
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Nameethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(C=O)s2)CCCC1
InChIInChI=1S/C13H16O3S/c1-2-16-12(15)13(7-3-4-8-13)11-6-5-10(9-14)17-11/h5-6,9H,2-4,7-8H2,1H3
InChIKeyQHGUDACQIRVUNI-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.94
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

ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-(4-iodophenyl)cyclopentane-1-carboxylate
CID 142504179
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CID 2825180
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
ethyl 1-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxylate
CID 79480839
ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate
CID 114351861
ethyl 1-[4-(4-formylphenyl)phenyl]cyclopropane-1-carboxylate
CID 89411934
ethyl 1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171819
ethyl 1-(5-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylate
CID 79472492
ethyl 1-(1-ethylbenzimidazol-2-yl)cyclobutane-1-carboxylate
CID 79472376
ethyl 1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)cycloheptane-1-carboxylate
CID 103294364
ethyl 1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)cyclohexane-1-carboxylate
CID 103294350

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate (CID 57221839) is ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate is CCOC(=O)C1(c2ccc(C=O)s2)CCCC1.
What is the InChIKey of ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate?
The InChIKey is QHGUDACQIRVUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-16-12(15)13(7-3-4-8-13)11-6-5-10(9-14)17-11/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate?
ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate has a molecular weight of 252.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 57221839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).