diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate

C16H22N2O6S — CID 33245652

IUPACdiethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCCNC(=O)c1ccsc1)C(=O)OCC
InChIInChI=1S/C16H22N2O6S/c1-3-23-15(21)13(16(22)24-4-2)18-12(19)6-5-8-17-14(20)11-7-9-25-10-11/h7,9-10,13H,3-6,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeySWHHWRQIVITMFY-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.87
Rot. Bonds10

About diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate

diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate (PubChem CID 33245652) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate
PubChem CID33245652
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Namediethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCCNC(=O)c1ccsc1)C(=O)OCC
InChIInChI=1S/C16H22N2O6S/c1-3-23-15(21)13(16(22)24-4-2)18-12(19)6-5-8-17-14(20)11-7-9-25-10-11/h7,9-10,13H,3-6,8H2,1-2H3,(H,17,20)(H,18,19)
InChIKeySWHHWRQIVITMFY-UHFFFAOYSA-N
XLogP0.87
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate?
The IUPAC name of diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate (CID 33245652) is diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate.
What is the SMILES notation for diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate?
The canonical SMILES for diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate is CCOC(=O)C(NC(=O)CCCNC(=O)c1ccsc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate?
The InChIKey is SWHHWRQIVITMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-3-23-15(21)13(16(22)24-4-2)18-12(19)6-5-8-17-14(20)11-7-9-25-10-11/h7,9-10,13H,3-6,8H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate?
diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate has a molecular weight of 370.43 g/mol, XLogP of 0.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(thiophene-3-carbonylamino)butanoylamino]propanedioate is sourced from PubChem (CID 33245652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).