methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate

C12H13NO4S — CID 55239547

IUPACmethyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1sccc1C#CCO
InChIInChI=1S/C12H13NO4S/c1-8(12(16)17-2)13-11(15)10-9(4-3-6-14)5-7-18-10/h5,7-8,14H,6H2,1-2H3,(H,13,15)
InChIKeyVGLUQJUOIPJIPU-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.38
Rot. Bonds3

About methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate

methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate (PubChem CID 55239547) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate
PubChem CID55239547
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namemethyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1sccc1C#CCO
InChIInChI=1S/C12H13NO4S/c1-8(12(16)17-2)13-11(15)10-9(4-3-6-14)5-7-18-10/h5,7-8,14H,6H2,1-2H3,(H,13,15)
InChIKeyVGLUQJUOIPJIPU-UHFFFAOYSA-N
XLogP0.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(ethylamino)-1-oxopropan-2-yl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63798164
3-(3-hydroxyprop-1-ynyl)-N-(1-thiophen-3-ylethyl)thiophene-2-carboxamide
CID 63796815
N-(3-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 65042711
N-[2-(dimethylamino)propyl]-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63796281
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106346941
3-(3-hydroxyprop-1-ynyl)-N-[2-(2-methoxyethoxy)ethyl]thiophene-2-carboxamide
CID 63796096
3-(3-aminoprop-1-ynyl)-N-[1-oxo-1-(propylamino)propan-2-yl]thiophene-2-carboxamide
CID 63799865
methyl 2-[(3-phenylthiophene-2-carbonyl)amino]propanoate
CID 60656755
N-(4-carbamoylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797944
3-(3-aminoprop-1-ynyl)-N-(4-methylpentan-2-yl)thiophene-2-carboxamide
CID 63801608
3-(3-hydroxyprop-1-ynyl)-N-(2-methylcyclopropyl)thiophene-2-carboxamide
CID 63797837
N-(3,5-dimethylphenyl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 63797784

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate (CID 55239547) is methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)c1sccc1C#CCO.
What is the InChIKey of methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate?
The InChIKey is VGLUQJUOIPJIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-8(12(16)17-2)13-11(15)10-9(4-3-6-14)5-7-18-10/h5,7-8,14H,6H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate?
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate has a molecular weight of 267.31 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]amino]propanoate is sourced from PubChem (CID 55239547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).