methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate

C12H14N2O3S — CID 79684750

IUPACmethyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C12H14N2O3S/c1-8(12(16)17-2)14-11(15)9-6-10(18-7-9)4-3-5-13/h6-8H,5,13H2,1-2H3,(H,14,15)
InChIKeyNPTFUMVTLDIZAC-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.35
Rot. Bonds3

About methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate

methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate (PubChem CID 79684750) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate
PubChem CID79684750
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namemethyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1csc(C#CCN)c1
InChIInChI=1S/C12H14N2O3S/c1-8(12(16)17-2)14-11(15)9-6-10(18-7-9)4-3-5-13/h6-8H,5,13H2,1-2H3,(H,14,15)
InChIKeyNPTFUMVTLDIZAC-UHFFFAOYSA-N
XLogP0.35
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.35
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

5-(3-aminoprop-1-ynyl)-N-(2-methylpropyl)thiophene-3-carboxamide
CID 79696864
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]acetate
CID 79696589
5-(3-aminoprop-1-ynyl)-N-hexan-3-ylthiophene-3-carboxamide
CID 79683789
5-(3-aminoprop-1-ynyl)-N-[1-(furan-2-yl)ethyl]thiophene-3-carboxamide
CID 79696391
5-(3-aminoprop-1-ynyl)-N-(1-pyridin-4-ylethyl)thiophene-3-carboxamide
CID 79696254
5-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]thiophene-3-carboxamide
CID 79684443
5-(3-aminoprop-1-ynyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]thiophene-3-carboxamide
CID 79691515
5-(3-aminoprop-1-ynyl)-N-(3-methoxypropyl)thiophene-3-carboxamide
CID 79684582
5-(3-aminoprop-1-ynyl)-N-(1-pyridin-2-ylethyl)thiophene-3-carboxamide
CID 79696529
5-(3-aminoprop-1-ynyl)-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696256
methyl 2-[(5-bromothiophene-3-carbonyl)amino]propanoate
CID 60735474
5-(3-aminoprop-1-ynyl)-N-[1-(5-methylthiophen-2-yl)propan-2-yl]thiophene-3-carboxamide
CID 79691917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate (CID 79684750) is methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate is COC(=O)C(C)NC(=O)c1csc(C#CCN)c1.
What is the InChIKey of methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate?
The InChIKey is NPTFUMVTLDIZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8(12(16)17-2)14-11(15)9-6-10(18-7-9)4-3-5-13/h6-8H,5,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate?
methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate has a molecular weight of 266.32 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]amino]propanoate is sourced from PubChem (CID 79684750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).