ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate

C12H19N3O4S2 — CID 103525764

IUPACethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(N)C2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H19N3O4S2/c1-3-19-12(16)9-8(14)10(21(2,17)18)11(20-9)15-5-4-7(13)6-15/h7H,3-6,13-14H2,1-2H3
InChIKeyYHJOZFOHJYGENG-UHFFFAOYSA-N
MW333.44 g/mol
LogP0.45
Rot. Bonds4

About ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate

ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate (PubChem CID 103525764) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
PubChem CID103525764
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Nameethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N2CCC(N)C2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C12H19N3O4S2/c1-3-19-12(16)9-8(14)10(21(2,17)18)11(20-9)15-5-4-7(13)6-15/h7H,3-6,13-14H2,1-2H3
InChIKeyYHJOZFOHJYGENG-UHFFFAOYSA-N
XLogP0.45
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
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

methyl 3-amino-5-(4-aminopiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate
CID 103525627
3-amino-N-ethyl-5-(3-methylpyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103509700
3-amino-5-(3-methoxypyrrolidin-1-yl)-N-methyl-4-methylsulfonylthiophene-2-carboxamide
CID 103542458
1-[3-amino-5-(4-aminopiperidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
CID 103525607
methyl 3-amino-4-methylsulfonyl-5-(2-methylthiomorpholin-4-yl)thiophene-2-carboxylate
CID 103507508
3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103542462
3-amino-5-[4-(hydroxymethyl)piperidin-1-yl]-4-methylsulfonylthiophene-2-carboxamide
CID 103418327
ethyl 3-amino-4-methoxy-5-[3-(methoxymethyl)pyrrolidin-1-yl]thiophene-2-carboxylate
CID 103422661
3-amino-N-methyl-5-(3-methylpiperidin-1-yl)-4-methylsulfonylthiophene-2-carboxamide
CID 103419467
methyl 4-amino-2-(3-aminopyrrolidin-1-yl)-5-(ethylcarbamoyl)thiophene-3-carboxylate
CID 103525739
methyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103525742
ethyl 3-amino-5-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylthiophene-2-carboxylate
CID 103542466

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate (CID 103525764) is ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate is CCOC(=O)c1sc(N2CCC(N)C2)c(S(C)(=O)=O)c1N.
What is the InChIKey of ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate?
The InChIKey is YHJOZFOHJYGENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-3-19-12(16)9-8(14)10(21(2,17)18)11(20-9)15-5-4-7(13)6-15/h7H,3-6,13-14H2,1-2H3.
What are the key properties of ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate?
ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate has a molecular weight of 333.44 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3-aminopyrrolidin-1-yl)-4-methylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 103525764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).