1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone

C13H20N2OS — CID 62051579

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone
SMILESCc1cc(C(=O)CN(C)C2CCSC2)c(C)[nH]1
InChIInChI=1S/C13H20N2OS/c1-9-6-12(10(2)14-9)13(16)7-15(3)11-4-5-17-8-11/h6,11,14H,4-5,7-8H2,1-3H3
InChIKeyVQIOAWUILRGGTA-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.25
Rot. Bonds4

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone (PubChem CID 62051579) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone
PubChem CID62051579
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone
SMILESCc1cc(C(=O)CN(C)C2CCSC2)c(C)[nH]1
InChIInChI=1S/C13H20N2OS/c1-9-6-12(10(2)14-9)13(16)7-15(3)11-4-5-17-8-11/h6,11,14H,4-5,7-8H2,1-3H3
InChIKeyVQIOAWUILRGGTA-UHFFFAOYSA-N
XLogP2.25
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone (CID 62051579) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone is Cc1cc(C(=O)CN(C)C2CCSC2)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone?
The InChIKey is VQIOAWUILRGGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-9-6-12(10(2)14-9)13(16)7-15(3)11-4-5-17-8-11/h6,11,14H,4-5,7-8H2,1-3H3.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone has a molecular weight of 252.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[methyl(thiolan-3-yl)amino]ethanone is sourced from PubChem (CID 62051579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).