ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate

C14H19NO3S — CID 102162758

IUPACethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCC2)c(C(C)=O)c1C
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)12-9(2)11(10(3)16)13(19-12)15-7-5-6-8-15/h4-8H2,1-3H3
InChIKeyPETUVDLCJRBFFI-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.04
Rot. Bonds4

About ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate

ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate (PubChem CID 102162758) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate
PubChem CID102162758
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Nameethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCCC2)c(C(C)=O)c1C
InChIInChI=1S/C14H19NO3S/c1-4-18-14(17)12-9(2)11(10(3)16)13(19-12)15-7-5-6-8-15/h4-8H2,1-3H3
InChIKeyPETUVDLCJRBFFI-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-acetyl-4-amino-2-(1,4-oxazepan-4-yl)thiophene-3-carboxylate
CID 103421769
ethyl 3-amino-4-cyano-5-piperidin-1-ylthiophene-2-carboxylate
CID 14579843
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
ethyl 5-acetyl-4-amino-2-(3-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103419474
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425
ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418440
ethyl 3-amino-4-methoxy-5-(4-methylazepan-1-yl)thiophene-2-carboxylate
CID 103422055
ethyl 3-amino-4-methylsulfanyl-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421776
ethyl 3-amino-4-carbamoyl-5-(3-methylpiperidin-1-yl)thiophene-2-carboxylate
CID 103419510
ethyl 3-amino-4-cyano-5-(1,4-oxazepan-4-yl)thiophene-2-carboxylate
CID 103421819
ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 106675035
diethyl 5-chloro-3-methylthiophene-2,4-dicarboxylate
CID 155671928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate (CID 102162758) is ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate is CCOC(=O)c1sc(N2CCCC2)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate?
The InChIKey is PETUVDLCJRBFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-18-14(17)12-9(2)11(10(3)16)13(19-12)15-7-5-6-8-15/h4-8H2,1-3H3.
What are the key properties of ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate?
ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-3-methyl-5-pyrrolidin-1-ylthiophene-2-carboxylate is sourced from PubChem (CID 102162758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).