ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate

C14H17NO4S — CID 64574712

IUPACethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1sccc1C#CCO
InChIInChI=1S/C14H17NO4S/c1-2-19-12(17)6-3-8-15-14(18)13-11(5-4-9-16)7-10-20-13/h7,10,16H,2-3,6,8-9H2,1H3,(H,15,18)
InChIKeyVMVOVWOBROVBIW-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.16
Rot. Bonds6

About ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate

ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate (PubChem CID 64574712) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate
PubChem CID64574712
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Nameethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1sccc1C#CCO
InChIInChI=1S/C14H17NO4S/c1-2-19-12(17)6-3-8-15-14(18)13-11(5-4-9-16)7-10-20-13/h7,10,16H,2-3,6,8-9H2,1H3,(H,15,18)
InChIKeyVMVOVWOBROVBIW-UHFFFAOYSA-N
XLogP1.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-N-[2-(2-methoxyethoxy)ethyl]thiophene-2-carboxamide
CID 63796096
3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
CID 115521772
N-[2-(dimethylcarbamoylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 83115570
3-(3-hydroxyprop-1-ynyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiophene-2-carboxamide
CID 63796633
N-[2-(dimethylamino)propyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796281
3-(3-hydroxyprop-1-ynyl)-N-(2-thiophen-2-ylethyl)thiophene-2-carboxamide
CID 63797095
N-[3-(cyclopropylamino)-3-oxopropyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 79395346
3-(3-hydroxyprop-1-ynyl)-N-(3-morpholin-4-ylpropyl)thiophene-2-carboxamide
CID 63796233
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920
3-(3-aminoprop-1-ynyl)-N-(3-methylsulfonylpropyl)thiophene-2-carboxamide
CID 55238612
N-(3-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 65042711
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate
CID 55239547

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate (CID 64574712) is ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1sccc1C#CCO.
What is the InChIKey of ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate?
The InChIKey is VMVOVWOBROVBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-2-19-12(17)6-3-8-15-14(18)13-11(5-4-9-16)7-10-20-13/h7,10,16H,2-3,6,8-9H2,1H3,(H,15,18).
What are the key properties of ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate?
ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate has a molecular weight of 295.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]butanoate is sourced from PubChem (CID 64574712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).