methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate

C13H17NO4S — CID 108807722

IUPACmethyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H17NO4S/c1-18-13(17)5-2-8-14-12(16)7-6-10(15)11-4-3-9-19-11/h3-4,9H,2,5-8H2,1H3,(H,14,16)
InChIKeyBUWKVOARRNAMNX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.78
Rot. Bonds8

About methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate

methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate (PubChem CID 108807722) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
PubChem CID108807722
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)CCC(=O)c1cccs1
InChIInChI=1S/C13H17NO4S/c1-18-13(17)5-2-8-14-12(16)7-6-10(15)11-4-3-9-19-11/h3-4,9H,2,5-8H2,1H3,(H,14,16)
InChIKeyBUWKVOARRNAMNX-UHFFFAOYSA-N
XLogP1.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-(2,2-dimethoxyethyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796357
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108807760
N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 167750645
methyl 6-[[2-[(Z)-1-thiophen-2-ylethylideneamino]oxyacetyl]amino]hexanoate
CID 6375482
N-[3-[2-(N-methylanilino)ethylamino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 24655114
N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9104484
methyl 4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxylate
CID 110346802
4-oxo-4-thiophen-2-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594248

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate?
The IUPAC name of methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate (CID 108807722) is methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate?
The canonical SMILES for methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate is COC(=O)CCCNC(=O)CCC(=O)c1cccs1.
What is the InChIKey of methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate?
The InChIKey is BUWKVOARRNAMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-13(17)5-2-8-14-12(16)7-6-10(15)11-4-3-9-19-11/h3-4,9H,2,5-8H2,1H3,(H,14,16).
What are the key properties of methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate?
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate has a molecular weight of 283.35 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate is sourced from PubChem (CID 108807722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).