methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate

C12H17N3O3S — CID 103524937

IUPACmethyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCNCC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H17N3O3S/c1-7(16)10-9(13)8(12(17)18-2)11(19-10)15-5-3-14-4-6-15/h14H,3-6,13H2,1-2H3
InChIKeyKSPMIZVCRDSQSS-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.73
Rot. Bonds3

About methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate

methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate (PubChem CID 103524937) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
PubChem CID103524937
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Namemethyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(N2CCNCC2)sc(C(C)=O)c1N
InChIInChI=1S/C12H17N3O3S/c1-7(16)10-9(13)8(12(17)18-2)11(19-10)15-5-3-14-4-6-15/h14H,3-6,13H2,1-2H3
InChIKeyKSPMIZVCRDSQSS-UHFFFAOYSA-N
XLogP0.73
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-acetyl-4-amino-2-(3-hydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 103421580
methyl 5-acetyl-4-amino-2-(3,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103507212
methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418422
methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
CID 103419338
methyl 3-amino-4-cyano-5-(1,4-diazepan-1-yl)thiophene-2-carboxylate
CID 103524882
methyl 4-amino-5-carbamoyl-2-(4,4-dimethylpiperidin-1-yl)thiophene-3-carboxylate
CID 103421714
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
dimethyl 3-amino-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2,4-dicarboxylate
CID 103505574
methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103419607
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
CID 103418425
3-amino-2-N,2-N-dimethyl-5-piperazin-1-ylthiophene-2,4-dicarboxamide
CID 103525005
5-acetyl-4-amino-2-piperidin-1-ylthiophene-3-carboxamide
CID 103419870

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate (CID 103524937) is methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate is COC(=O)c1c(N2CCNCC2)sc(C(C)=O)c1N.
What is the InChIKey of methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate?
The InChIKey is KSPMIZVCRDSQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7(16)10-9(13)8(12(17)18-2)11(19-10)15-5-3-14-4-6-15/h14H,3-6,13H2,1-2H3.
What are the key properties of methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate?
methyl 5-acetyl-4-amino-2-piperazin-1-ylthiophene-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 0.73, 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-piperazin-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 103524937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).