ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate

C17H20N4O4S — CID 59384955

IUPACethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)CC(=O)C(NC(=O)c1cnc(N(C)C)nc1)c1cccs1
InChIInChI=1S/C17H20N4O4S/c1-4-25-14(23)8-12(22)15(13-6-5-7-26-13)20-16(24)11-9-18-17(19-10-11)21(2)3/h5-7,9-10,15H,4,8H2,1-3H3,(H,20,24)
InChIKeyLFFBTZYBFDTQAL-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.60
Rot. Bonds8

About ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate

ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate (PubChem CID 59384955) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate
PubChem CID59384955
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Nameethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate
SMILESCCOC(=O)CC(=O)C(NC(=O)c1cnc(N(C)C)nc1)c1cccs1
InChIInChI=1S/C17H20N4O4S/c1-4-25-14(23)8-12(22)15(13-6-5-7-26-13)20-16(24)11-9-18-17(19-10-11)21(2)3/h5-7,9-10,15H,4,8H2,1-3H3,(H,20,24)
InChIKeyLFFBTZYBFDTQAL-UHFFFAOYSA-N
XLogP1.60
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate 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 ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate (CID 59384955) is ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate is CCOC(=O)CC(=O)C(NC(=O)c1cnc(N(C)C)nc1)c1cccs1.
What is the InChIKey of ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is LFFBTZYBFDTQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-4-25-14(23)8-12(22)15(13-6-5-7-26-13)20-16(24)11-9-18-17(19-10-11)21(2)3/h5-7,9-10,15H,4,8H2,1-3H3,(H,20,24).
What are the key properties of ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate?
ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 376.44 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(dimethylamino)pyrimidine-5-carbonyl]amino]-3-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 59384955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).