methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate

C12H19N3O4S2 — CID 103525627

IUPACmethyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCC(N)CC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H19N3O4S2/c1-19-12(16)9-8(14)10(21(2,17)18)11(20-9)15-5-3-7(13)4-6-15/h7H,3-6,13-14H2,1-2H3
InChIKeyDEGBLPSSTRSNAR-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.45
Rot. Bonds3

About methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate

methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate (PubChem CID 103525627) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
PubChem CID103525627
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Namemethyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N2CCC(N)CC2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H19N3O4S2/c1-19-12(16)9-8(14)10(21(2,17)18)11(20-9)15-5-3-7(13)4-6-15/h7H,3-6,13-14H2,1-2H3
InChIKeyDEGBLPSSTRSNAR-UHFFFAOYSA-N
XLogP0.45
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525764
methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate
CID 103507508
3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide
CID 103418327
methyl 4-amino-2-(4-aminopiperidin-1-yl)-5-carbamoylthiophene-3-carboxylate
CID 103525672
1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 103525607
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103542462
3-amino-5-(3-methoxypyrrolidin-1-yl)-N-methyl-4-methylsulfonylthiophene-2-carboxamide
CID 103542458
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742
1-[3-amino-5-(azocan-1-yl)-4-methylsulfonylthiophen-2-yl]ethanone
CID 103420656
methyl 3-amino-4-cyano-5-(4-ethylpiperidin-1-yl)thiophene-2-carboxylate
CID 103417965
3-amino-N-ethyl-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103509700
3-amino-5-(4-aminopiperidin-1-yl)-N-ethyl-4-methoxythiophene-2-carboxamide
CID 103525626

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate (CID 103525627) is methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate is COC(=O)c1sc(N2CCC(N)CC2)c(S(C)(=O)=O)c1N.
What is the InChIKey of methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate?
The InChIKey is DEGBLPSSTRSNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-19-12(16)9-8(14)10(21(2,17)18)11(20-9)15-5-3-7(13)4-6-15/h7H,3-6,13-14H2,1-2H3.
What are the key properties of methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate?
methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate has a molecular weight of 333.44 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 103525627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).