methyl 4-ethyl-5-phenylthiophene-3-carboxylate

C14H14O2S — CID 114748225

IUPACmethyl 4-ethyl-5-phenylthiophene-3-carboxylate
SMILESCCc1c(C(=O)OC)csc1-c1ccccc1
InChIInChI=1S/C14H14O2S/c1-3-11-12(14(15)16-2)9-17-13(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyKQBIMIONRQWPEV-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.76
Rot. Bonds3

About methyl 4-ethyl-5-phenylthiophene-3-carboxylate

methyl 4-ethyl-5-phenylthiophene-3-carboxylate (PubChem CID 114748225) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl 4-ethyl-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-phenylthiophene-3-carboxylate
PubChem CID114748225
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Namemethyl 4-ethyl-5-phenylthiophene-3-carboxylate
SMILESCCc1c(C(=O)OC)csc1-c1ccccc1
InChIInChI=1S/C14H14O2S/c1-3-11-12(14(15)16-2)9-17-13(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyKQBIMIONRQWPEV-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-phenylthiophene-3-carboxylate (CID 114748225) is methyl 4-ethyl-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-phenylthiophene-3-carboxylate is CCc1c(C(=O)OC)csc1-c1ccccc1.
What is the InChIKey of methyl 4-ethyl-5-phenylthiophene-3-carboxylate?
The InChIKey is KQBIMIONRQWPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c1-3-11-12(14(15)16-2)9-17-13(11)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of methyl 4-ethyl-5-phenylthiophene-3-carboxylate?
methyl 4-ethyl-5-phenylthiophene-3-carboxylate has a molecular weight of 246.33 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 114748225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).