tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate

C16H26N2O4S — CID 177169749

IUPACtert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCNC(=O)c1ccsc1N
InChIInChI=1S/C16H26N2O4S/c1-16(2,3)22-13(19)6-4-5-9-21-10-8-18-15(20)12-7-11-23-14(12)17/h7,11H,4-6,8-10,17H2,1-3H3,(H,18,20)
InChIKeyQUBVSCCJVYBGGI-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.59
Rot. Bonds9

About tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate

tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate (PubChem CID 177169749) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate
PubChem CID177169749
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Nametert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCNC(=O)c1ccsc1N
InChIInChI=1S/C16H26N2O4S/c1-16(2,3)22-13(19)6-4-5-9-21-10-8-18-15(20)12-7-11-23-14(12)17/h7,11H,4-6,8-10,17H2,1-3H3,(H,18,20)
InChIKeyQUBVSCCJVYBGGI-UHFFFAOYSA-N
XLogP2.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate?
The IUPAC name of tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate (CID 177169749) is tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate.
What is the SMILES notation for tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate?
The canonical SMILES for tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate is CC(C)(C)OC(=O)CCCCOCCNC(=O)c1ccsc1N.
What is the InChIKey of tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate?
The InChIKey is QUBVSCCJVYBGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-16(2,3)22-13(19)6-4-5-9-21-10-8-18-15(20)12-7-11-23-14(12)17/h7,11H,4-6,8-10,17H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate?
tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate has a molecular weight of 342.46 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[(2-aminothiophene-3-carbonyl)amino]ethoxy]pentanoate is sourced from PubChem (CID 177169749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).