N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide

C12H18N2O3S — CID 66135920

IUPACN-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
SMILESCC(CCO)SCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C12H18N2O3S/c1-9(5-7-15)18-8-11(16)13-12(17)10-4-3-6-14(10)2/h3-4,6,9,15H,5,7-8H2,1-2H3,(H,13,16,17)
InChIKeyRYCRFKAUMCQWQL-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.79
Rot. Bonds6

About N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide

N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 66135920) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
PubChem CID66135920
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide
SMILESCC(CCO)SCC(=O)NC(=O)c1cccn1C
InChIInChI=1S/C12H18N2O3S/c1-9(5-7-15)18-8-11(16)13-12(17)10-4-3-6-14(10)2/h3-4,6,9,15H,5,7-8H2,1-2H3,(H,13,16,17)
InChIKeyRYCRFKAUMCQWQL-UHFFFAOYSA-N
XLogP0.79
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide 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 N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide (CID 66135920) is N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide is CC(CCO)SCC(=O)NC(=O)c1cccn1C.
What is the InChIKey of N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is RYCRFKAUMCQWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(5-7-15)18-8-11(16)13-12(17)10-4-3-6-14(10)2/h3-4,6,9,15H,5,7-8H2,1-2H3,(H,13,16,17).
What are the key properties of N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide?
N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 270.35 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 66135920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).