2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile

C11H15N3O2S — CID 43159117

IUPAC2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C11H15N3O2S/c1-7-8(2)14(11(13)10(7)5-12)9-3-4-17(15,16)6-9/h9H,3-4,6,13H2,1-2H3
InChIKeyLBYBYLLAXQGGCS-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.92
Rot. Bonds1

About 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile

2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile (PubChem CID 43159117) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile
PubChem CID43159117
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)n(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C11H15N3O2S/c1-7-8(2)14(11(13)10(7)5-12)9-3-4-17(15,16)6-9/h9H,3-4,6,13H2,1-2H3
InChIKeyLBYBYLLAXQGGCS-UHFFFAOYSA-N
XLogP0.92
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile (CID 43159117) is 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)n(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is LBYBYLLAXQGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7-8(2)14(11(13)10(7)5-12)9-3-4-17(15,16)6-9/h9H,3-4,6,13H2,1-2H3.
What are the key properties of 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile?
2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 253.33 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,1-dioxothiolan-3-yl)-4,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 43159117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).