diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate

C12H14ClNO5S — CID 33241351

IUPACdiethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(Cl)s1)C(=O)OCC
InChIInChI=1S/C12H14ClNO5S/c1-3-18-11(16)9(12(17)19-4-2)14-10(15)7-5-6-8(13)20-7/h5-6,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyHPCHCYYCUWTWNB-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.63
Rot. Bonds6

About diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate

diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate (PubChem CID 33241351) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
PubChem CID33241351
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Namediethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(Cl)s1)C(=O)OCC
InChIInChI=1S/C12H14ClNO5S/c1-3-18-11(16)9(12(17)19-4-2)14-10(15)7-5-6-8(13)20-7/h5-6,9H,3-4H2,1-2H3,(H,14,15)
InChIKeyHPCHCYYCUWTWNB-UHFFFAOYSA-N
XLogP1.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate 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

ethyl N-[(5-chlorothiophene-2-carbonyl)amino]carbamate
CID 30948453
N-(1-aminopropan-2-yl)-5-chlorothiophene-2-carboxamide
CID 63733398
5-chloro-N-[(2R)-1-hydroxypropan-2-yl]thiophene-2-carboxamide
CID 79030843
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate
CID 80642748
5-chloro-N-propan-2-yloxythiophene-2-carboxamide
CID 131162409
5-chloro-N-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]thiophene-2-carboxamide
CID 3490004
methyl 2-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethoxy)propanoate
CID 67455828
5-chloro-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]thiophene-2-carboxamide
CID 9418965
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
5-chloro-N-[1-(2,6-dimethylphenoxy)propan-2-yl]thiophene-2-carboxamide
CID 3668905
5-chloro-N-(1-hydrazinyl-4-methyl-1-oxoheptan-2-yl)thiophene-2-carboxamide
CID 142509377

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate (CID 33241351) is diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1ccc(Cl)s1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate?
The InChIKey is HPCHCYYCUWTWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-3-18-11(16)9(12(17)19-4-2)14-10(15)7-5-6-8(13)20-7/h5-6,9H,3-4H2,1-2H3,(H,14,15).
What are the key properties of diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate?
diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate has a molecular weight of 319.77 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate is sourced from PubChem (CID 33241351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).