3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide

C12H18N4O4S — CID 106675016

IUPAC3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide
SMILESCN(C)C(=O)c1sc(N2CC(O)C(O)C2)c(C(N)=O)c1N
InChIInChI=1S/C12H18N4O4S/c1-15(2)11(20)9-8(13)7(10(14)19)12(21-9)16-3-5(17)6(18)4-16/h5-6,17-18H,3-4,13H2,1-2H3,(H2,14,19)
InChIKeyBFSWAVIXIOTLKD-UHFFFAOYSA-N
MW314.37 g/mol
LogP-1.33
Rot. Bonds3

About 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide

3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide (PubChem CID 106675016) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide.

Molecular Properties

Compound Name3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide
PubChem CID106675016
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide
SMILESCN(C)C(=O)c1sc(N2CC(O)C(O)C2)c(C(N)=O)c1N
InChIInChI=1S/C12H18N4O4S/c1-15(2)11(20)9-8(13)7(10(14)19)12(21-9)16-3-5(17)6(18)4-16/h5-6,17-18H,3-4,13H2,1-2H3,(H2,14,19)
InChIKeyBFSWAVIXIOTLKD-UHFFFAOYSA-N
XLogP-1.33
TPSA133.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide?
The IUPAC name of 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide (CID 106675016) is 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide.
What is the SMILES notation for 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide?
The canonical SMILES for 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide is CN(C)C(=O)c1sc(N2CC(O)C(O)C2)c(C(N)=O)c1N.
What is the InChIKey of 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide?
The InChIKey is BFSWAVIXIOTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-15(2)11(20)9-8(13)7(10(14)19)12(21-9)16-3-5(17)6(18)4-16/h5-6,17-18H,3-4,13H2,1-2H3,(H2,14,19).
What are the key properties of 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide?
3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide has a molecular weight of 314.37 g/mol, XLogP of -1.33, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-2-N,2-N-dimethylthiophene-2,4-dicarboxamide is sourced from PubChem (CID 106675016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).