methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate

C12H16N2O4S — CID 103421580

IUPACmethyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(O)C2)sc(C(C)=O)c1N
InChIInChI=1S/C12H16N2O4S/c1-6(15)10-9(13)8(12(17)18-2)11(19-10)14-4-3-7(16)5-14/h7,16H,3-5,13H2,1-2H3
InChIKeyDVBJUTQULIREQU-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.89
Rot. Bonds3

About methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate

methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate (PubChem CID 103421580) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
PubChem CID103421580
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCC(O)C2)sc(C(C)=O)c1N
InChIInChI=1S/C12H16N2O4S/c1-6(15)10-9(13)8(12(17)18-2)11(19-10)14-4-3-7(16)5-14/h7,16H,3-5,13H2,1-2H3
InChIKeyDVBJUTQULIREQU-UHFFFAOYSA-N
XLogP0.89
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103507212
methyl 4-amino-2-(3-hydroxypyrrolidin-1-yl)-5-propanoylthiophene-3-carboxylate
CID 103421661
methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
CID 103524937
methyl 4-amino-5-carbamoyl-2-[3-(dimethylamino)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 103421979
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
CID 103525739
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
CID 103507454
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742
ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 106675035
methyl 3-amino-4-(methylcarbamoyl)-5-(3-methylpyrrolidin-1-yl)thiophene-2-carboxylate
CID 103509689
ethyl 5-acetyl-4-amino-2-(3-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103419474
methyl 3-amino-4-cyclopropyl-5-(3,4-dimethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103507198

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate (CID 103421580) is methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate is COC(=O)c1c(N2CCC(O)C2)sc(C(C)=O)c1N.
What is the InChIKey of methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate?
The InChIKey is DVBJUTQULIREQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-6(15)10-9(13)8(12(17)18-2)11(19-10)14-4-3-7(16)5-14/h7,16H,3-5,13H2,1-2H3.
What are the key properties of methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate?
methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate is sourced from PubChem (CID 103421580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).