methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate

C12H16N2O5S2 — CID 43408259

IUPACmethyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C12H16N2O5S2/c1-19-12(16)10-8(5-7-20-10)13-11(15)9-4-3-6-14(9)21(2,17)18/h5,7,9H,3-4,6H2,1-2H3,(H,13,15)
InChIKeyNRULIXPVURXONI-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.90
Rot. Bonds4

About methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 43408259) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
PubChem CID43408259
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Namemethyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C12H16N2O5S2/c1-19-12(16)10-8(5-7-20-10)13-11(15)9-4-3-6-14(9)21(2,17)18/h5,7,9H,3-4,6H2,1-2H3,(H,13,15)
InChIKeyNRULIXPVURXONI-UHFFFAOYSA-N
XLogP0.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate 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 methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate (CID 43408259) is methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C1CCCN1S(C)(=O)=O.
What is the InChIKey of methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is NRULIXPVURXONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-19-12(16)10-8(5-7-20-10)13-11(15)9-4-3-6-14(9)21(2,17)18/h5,7,9H,3-4,6H2,1-2H3,(H,13,15).
What are the key properties of methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 43408259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).