[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

C17H19N3O4S — CID 4789751

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O4S/c1-20(2)13-7-5-12(6-8-13)19-15(21)11-24-16(22)10-18-17(23)14-4-3-9-25-14/h3-9H,10-11H2,1-2H3,(H,18,23)(H,19,21)
InChIKeyOYDNFLBOTFASLP-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.73
Rot. Bonds7

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 4789751) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
PubChem CID4789751
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O4S/c1-20(2)13-7-5-12(6-8-13)19-15(21)11-24-16(22)10-18-17(23)14-4-3-9-25-14/h3-9H,10-11H2,1-2H3,(H,18,23)(H,19,21)
InChIKeyOYDNFLBOTFASLP-UHFFFAOYSA-N
XLogP1.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 11569203
5-methyl-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 11711363
N-(3-fluoro-4-morpholinophenyl)-2-thiophenecarboxamide
CID 1485336
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2437605
N-[[(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 44403903
2-[4-[(5S)-5-[[(5-Chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic acid
CID 91971681
N-[4-(diethylamino)phenyl]thiophene-2-carboxamide
CID 732311
N-(3-morpholin-4-ylphenyl)thiophene-2-carboxamide
CID 847853
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-(2-Cyanoanilino)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2409339
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413037

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (CID 4789751) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is CN(C)c1ccc(NC(=O)COC(=O)CNC(=O)c2cccs2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is OYDNFLBOTFASLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-20(2)13-7-5-12(6-8-13)19-15(21)11-24-16(22)10-18-17(23)14-4-3-9-25-14/h3-9H,10-11H2,1-2H3,(H,18,23)(H,19,21).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 361.42 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 4789751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).