methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate

C14H19NO4S — CID 168662189

IUPACmethyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(N2CC(CO)CC2=O)c1C(=O)OC
InChIInChI=1S/C14H19NO4S/c1-4-10-8(2)20-13(12(10)14(18)19-3)15-6-9(7-16)5-11(15)17/h9,16H,4-7H2,1-3H3
InChIKeyXJTDVOSKTVLIDE-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.75
Rot. Bonds4

About methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate

methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate (PubChem CID 168662189) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
PubChem CID168662189
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(N2CC(CO)CC2=O)c1C(=O)OC
InChIInChI=1S/C14H19NO4S/c1-4-10-8(2)20-13(12(10)14(18)19-3)15-6-9(7-16)5-11(15)17/h9,16H,4-7H2,1-3H3
InChIKeyXJTDVOSKTVLIDE-UHFFFAOYSA-N
XLogP1.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate (CID 168662189) is methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(N2CC(CO)CC2=O)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate?
The InChIKey is XJTDVOSKTVLIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-4-10-8(2)20-13(12(10)14(18)19-3)15-6-9(7-16)5-11(15)17/h9,16H,4-7H2,1-3H3.
What are the key properties of methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 168662189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).