4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid

C12H14N2O4S — CID 82900558

IUPAC4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC(=O)c1c[nH]c(C(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C12H14N2O4S/c1-7(15)8-4-9(13-5-8)11(16)14-2-3-19-6-10(14)12(17)18/h4-5,10,13H,2-3,6H2,1H3,(H,17,18)
InChIKeyDAJGEAGHIMSXHB-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.86
Rot. Bonds3

About 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid

4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 82900558) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID82900558
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCC(=O)c1c[nH]c(C(=O)N2CCSCC2C(=O)O)c1
InChIInChI=1S/C12H14N2O4S/c1-7(15)8-4-9(13-5-8)11(16)14-2-3-19-6-10(14)12(17)18/h4-5,10,13H,2-3,6H2,1H3,(H,17,18)
InChIKeyDAJGEAGHIMSXHB-UHFFFAOYSA-N
XLogP0.86
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid 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 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid (CID 82900558) is 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid is CC(=O)c1c[nH]c(C(=O)N2CCSCC2C(=O)O)c1.
What is the InChIKey of 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is DAJGEAGHIMSXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-7(15)8-4-9(13-5-8)11(16)14-2-3-19-6-10(14)12(17)18/h4-5,10,13H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid?
4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1H-pyrrole-2-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82900558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).