[2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate

C15H16N2O3S — CID 40673339

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2ccsc2)cc1
InChIInChI=1S/C15H16N2O3S/c1-17(2)13-5-3-12(4-6-13)16-14(18)9-20-15(19)11-7-8-21-10-11/h3-8,10H,9H2,1-2H3,(H,16,18)
InChIKeyXYRBNYBOHMIXAW-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.61
Rot. Bonds5

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate (PubChem CID 40673339) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate
PubChem CID40673339
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2ccsc2)cc1
InChIInChI=1S/C15H16N2O3S/c1-17(2)13-5-3-12(4-6-13)16-14(18)9-20-15(19)11-7-8-21-10-11/h3-8,10H,9H2,1-2H3,(H,16,18)
InChIKeyXYRBNYBOHMIXAW-UHFFFAOYSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-[4-(dimethylamino)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 5035630
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2092523
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597041
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519085

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate (CID 40673339) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate is CN(C)c1ccc(NC(=O)COC(=O)c2ccsc2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate?
The InChIKey is XYRBNYBOHMIXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-17(2)13-5-3-12(4-6-13)16-14(18)9-20-15(19)11-7-8-21-10-11/h3-8,10H,9H2,1-2H3,(H,16,18).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] thiophene-3-carboxylate is sourced from PubChem (CID 40673339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).