diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate

C12H14ClNO5S — CID 80642748

IUPACdiethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1sccc1Cl)C(=O)OCC
InChIInChI=1S/C12H14ClNO5S/c1-3-18-11(16)8(12(17)19-4-2)14-10(15)9-7(13)5-6-20-9/h5-6,8H,3-4H2,1-2H3,(H,14,15)
InChIKeyPZLXWTMAQAUALU-UHFFFAOYSA-N
MW319.77 g/mol
LogP1.63
Rot. Bonds6

About diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate

diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate (PubChem CID 80642748) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate
PubChem CID80642748
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Namediethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1sccc1Cl)C(=O)OCC
InChIInChI=1S/C12H14ClNO5S/c1-3-18-11(16)8(12(17)19-4-2)14-10(15)9-7(13)5-6-20-9/h5-6,8H,3-4H2,1-2H3,(H,14,15)
InChIKeyPZLXWTMAQAUALU-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'}

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Related Compounds

ethyl 2-[(3-chlorothiophene-2-carbonyl)amino]acetate
CID 80641030
(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 107564389
diethyl 2-(thiophene-2-carbonylamino)propanedioate
CID 43409057
methyl 2-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 80641746
3-chloro-N-(4-hydroxybutan-2-yl)thiophene-2-carboxamide
CID 83186616
diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
CID 33241351
3-chloro-N-(1-hydroxy-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 80642584
methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate
CID 124738906
N-(1-bromo-3-methylbutan-2-yl)-3-chlorothiophene-2-carboxamide
CID 114316213
4-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 80645329
(2R)-4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821326
methyl 2-chloro-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492752

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate (CID 80642748) is diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)c1sccc1Cl)C(=O)OCC.
What is the InChIKey of diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate?
The InChIKey is PZLXWTMAQAUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-3-18-11(16)8(12(17)19-4-2)14-10(15)9-7(13)5-6-20-9/h5-6,8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate?
diethyl 2-[(3-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-[(3-chlorothiophene-2-carbonyl)amino]propanedioate is sourced from PubChem (CID 80642748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).