ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate

C13H14O3S — CID 141394184

IUPACethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2cccs2)OC(C)=CC1
InChIInChI=1S/C13H14O3S/c1-3-15-13(14)10-7-6-9(2)16-12(10)11-5-4-8-17-11/h4-6,8H,3,7H2,1-2H3
InChIKeySSRQKCYPOUGQAN-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.35
Rot. Bonds3

About ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate

ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate (PubChem CID 141394184) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate
PubChem CID141394184
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Nameethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2cccs2)OC(C)=CC1
InChIInChI=1S/C13H14O3S/c1-3-15-13(14)10-7-6-9(2)16-12(10)11-5-4-8-17-11/h4-6,8H,3,7H2,1-2H3
InChIKeySSRQKCYPOUGQAN-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate (CID 141394184) is ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2cccs2)OC(C)=CC1.
What is the InChIKey of ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate?
The InChIKey is SSRQKCYPOUGQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-3-15-13(14)10-7-6-9(2)16-12(10)11-5-4-8-17-11/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate?
ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 141394184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).