[2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid

C17H22N2O7S2 — CID 11834431

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2cccs2)cc1.O=S(=O)(O)O
InChIInChI=1S/C17H20N2O3S.H2O4S/c1-3-19(4-2)14-9-7-13(8-10-14)18-16(20)12-22-17(21)15-6-5-11-23-15;1-5(2,3)4/h5-11H,3-4,12H2,1-2H3,(H,18,20);(H2,1,2,3,4)
InChIKeyPTPIWWHPBDMUPZ-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.74
Rot. Bonds7

About [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid

[2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid (PubChem CID 11834431) has the molecular formula C17H22N2O7S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid
PubChem CID11834431
Molecular FormulaC17H22N2O7S2
Molecular Weight430.50 g/mol
Exact Mass430.09
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid
SMILESCCN(CC)c1ccc(NC(=O)COC(=O)c2cccs2)cc1.O=S(=O)(O)O
InChIInChI=1S/C17H20N2O3S.H2O4S/c1-3-19(4-2)14-9-7-13(8-10-14)18-16(20)12-22-17(21)15-6-5-11-23-15;1-5(2,3)4/h5-11H,3-4,12H2,1-2H3,(H,18,20);(H2,1,2,3,4)
InChIKeyPTPIWWHPBDMUPZ-UHFFFAOYSA-N
XLogP2.74
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid with MolForge

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

Launch Full Analysis

Related Compounds

[(3-Fluorophenyl)carbamoyl]methyl 3-methylthiophene-2-carboxylate
CID 2502269
2-[[4-(Acetylamino)phenyl]amino]-2-oxoethyl 5-methyl-2-thiophenecarboxylate
CID 2378830
[2-(4-Acetamidoanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 2379693
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413037
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] thiophene-2-carboxylate
CID 2413185
[2-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2432753
Methyl 3-[(4-piperidinoanilino)sulfonyl]-2-thiophenecarboxylate
CID 2814750
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 4208851
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 4275413
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 4606346
[2-[4-(Dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 4789751
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] thiophene-2-carboxylate
CID 5042170

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid (CID 11834431) is [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid is CCN(CC)c1ccc(NC(=O)COC(=O)c2cccs2)cc1.O=S(=O)(O)O.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid?
The InChIKey is PTPIWWHPBDMUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S.H2O4S/c1-3-19(4-2)14-9-7-13(8-10-14)18-16(20)12-22-17(21)15-6-5-11-23-15;1-5(2,3)4/h5-11H,3-4,12H2,1-2H3,(H,18,20);(H2,1,2,3,4).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid?
[2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid has a molecular weight of 430.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] thiophene-2-carboxylate;sulfuric acid is sourced from PubChem (CID 11834431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).