butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate

C14H21NO3S — CID 70132893

IUPACbutyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)Cc1ccsc1
InChIInChI=1S/C14H21NO3S/c1-3-5-7-18-14(17)12(4-2)15-13(16)9-11-6-8-19-10-11/h6,8,10,12H,3-5,7,9H2,1-2H3,(H,15,16)
InChIKeyHQVVUMAERYUSJN-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.53
Rot. Bonds8

About butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate

butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate (PubChem CID 70132893) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate
PubChem CID70132893
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namebutyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)Cc1ccsc1
InChIInChI=1S/C14H21NO3S/c1-3-5-7-18-14(17)12(4-2)15-13(16)9-11-6-8-19-10-11/h6,8,10,12H,3-5,7,9H2,1-2H3,(H,15,16)
InChIKeyHQVVUMAERYUSJN-UHFFFAOYSA-N
XLogP2.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate?
The IUPAC name of butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate (CID 70132893) is butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate.
What is the SMILES notation for butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate?
The canonical SMILES for butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate is CCCCOC(=O)C(CC)NC(=O)Cc1ccsc1.
What is the InChIKey of butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate?
The InChIKey is HQVVUMAERYUSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-3-5-7-18-14(17)12(4-2)15-13(16)9-11-6-8-19-10-11/h6,8,10,12H,3-5,7,9H2,1-2H3,(H,15,16).
What are the key properties of butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate?
butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate has a molecular weight of 283.39 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2-thiophen-3-ylacetyl)amino]butanoate is sourced from PubChem (CID 70132893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).