4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile

C11H13N3O2S — CID 103203372

IUPAC4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNC2C=CS(=O)(=O)C2)cc1C#N
InChIInChI=1S/C11H13N3O2S/c1-14-7-9(4-11(14)5-12)6-13-10-2-3-17(15,16)8-10/h2-4,7,10,13H,6,8H2,1H3
InChIKeyYXFZFZHONFRBJV-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.30
Rot. Bonds3

About 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile

4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103203372) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103203372
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CNC2C=CS(=O)(=O)C2)cc1C#N
InChIInChI=1S/C11H13N3O2S/c1-14-7-9(4-11(14)5-12)6-13-10-2-3-17(15,16)8-10/h2-4,7,10,13H,6,8H2,1H3
InChIKeyYXFZFZHONFRBJV-UHFFFAOYSA-N
XLogP0.30
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile (CID 103203372) is 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CNC2C=CS(=O)(=O)C2)cc1C#N.
What is the InChIKey of 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is YXFZFZHONFRBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-14-7-9(4-11(14)5-12)6-13-10-2-3-17(15,16)8-10/h2-4,7,10,13H,6,8H2,1H3.
What are the key properties of 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile?
4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103203372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).