ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate

C17H16O2S — CID 102153146

IUPACethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C=C1c1ccsc1
InChIInChI=1S/C17H16O2S/c1-2-19-16(18)17(10-13-6-4-3-5-7-13)11-15(17)14-8-9-20-12-14/h3-9,11-12H,2,10H2,1H3
InChIKeyOLKKJAZUKXPKRV-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.94
Rot. Bonds5

About ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate

ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate (PubChem CID 102153146) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate
PubChem CID102153146
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC Nameethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C=C1c1ccsc1
InChIInChI=1S/C17H16O2S/c1-2-19-16(18)17(10-13-6-4-3-5-7-13)11-15(17)14-8-9-20-12-14/h3-9,11-12H,2,10H2,1H3
InChIKeyOLKKJAZUKXPKRV-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate (CID 102153146) is ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate is CCOC(=O)C1(Cc2ccccc2)C=C1c1ccsc1.
What is the InChIKey of ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate?
The InChIKey is OLKKJAZUKXPKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S/c1-2-19-16(18)17(10-13-6-4-3-5-7-13)11-15(17)14-8-9-20-12-14/h3-9,11-12H,2,10H2,1H3.
What are the key properties of ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate?
ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-thiophen-3-ylcycloprop-2-ene-1-carboxylate is sourced from PubChem (CID 102153146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).