ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

C14H14N2O3S — CID 116700297

IUPACethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SC2CC2c2ccccc2)o1
InChIInChI=1S/C14H14N2O3S/c1-2-18-13(17)12-15-16-14(19-12)20-11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
InChIKeyRPWRTIPNGNKMJX-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.89
Rot. Bonds5

About ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700297) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700297
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Nameethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SC2CC2c2ccccc2)o1
InChIInChI=1S/C14H14N2O3S/c1-2-18-13(17)12-15-16-14(19-12)20-11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
InChIKeyRPWRTIPNGNKMJX-UHFFFAOYSA-N
XLogP2.89
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116700297) is ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SC2CC2c2ccccc2)o1.
What is the InChIKey of ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is RPWRTIPNGNKMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-2-18-13(17)12-15-16-14(19-12)20-11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3.
What are the key properties of ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).