1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone

C12H18N2O5S2 — CID 106674970

IUPAC1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
SMILESCCS(=O)(=O)c1c(N2CC(O)C(O)C2)sc(C(C)=O)c1N
InChIInChI=1S/C12H18N2O5S2/c1-3-21(18,19)11-9(13)10(6(2)15)20-12(11)14-4-7(16)8(17)5-14/h7-8,16-17H,3-5,13H2,1-2H3
InChIKeyMUYCOJMYMOKGTM-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.13
Rot. Bonds4

About 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone

1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone (PubChem CID 106674970) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
PubChem CID106674970
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone
SMILESCCS(=O)(=O)c1c(N2CC(O)C(O)C2)sc(C(C)=O)c1N
InChIInChI=1S/C12H18N2O5S2/c1-3-21(18,19)11-9(13)10(6(2)15)20-12(11)14-4-7(16)8(17)5-14/h7-8,16-17H,3-5,13H2,1-2H3
InChIKeyMUYCOJMYMOKGTM-UHFFFAOYSA-N
XLogP-0.13
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone?
The IUPAC name of 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone (CID 106674970) is 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone.
What is the SMILES notation for 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone?
The canonical SMILES for 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone is CCS(=O)(=O)c1c(N2CC(O)C(O)C2)sc(C(C)=O)c1N.
What is the InChIKey of 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone?
The InChIKey is MUYCOJMYMOKGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-3-21(18,19)11-9(13)10(6(2)15)20-12(11)14-4-7(16)8(17)5-14/h7-8,16-17H,3-5,13H2,1-2H3.
What are the key properties of 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone?
1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone has a molecular weight of 334.42 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(3,4-dihydroxypyrrolidin-1-yl)-4-ethylsulfonylthiophen-2-yl]ethanone is sourced from PubChem (CID 106674970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).