methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate

C13H16N2O3S — CID 63801626

IUPACmethyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1sccc1C#CCN
InChIInChI=1S/C13H16N2O3S/c1-3-15(9-11(16)18-2)13(17)12-10(5-4-7-14)6-8-19-12/h6,8H,3,7,9,14H2,1-2H3
InChIKeyTYEDRCDAYZODEK-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.69
Rot. Bonds4

About methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate

methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate (PubChem CID 63801626) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate
PubChem CID63801626
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1sccc1C#CCN
InChIInChI=1S/C13H16N2O3S/c1-3-15(9-11(16)18-2)13(17)12-10(5-4-7-14)6-8-19-12/h6,8H,3,7,9,14H2,1-2H3
InChIKeyTYEDRCDAYZODEK-UHFFFAOYSA-N
XLogP0.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate
CID 63798000
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate
CID 63798419
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(1-methoxypropan-2-yl)thiophene-2-carboxamide
CID 63800749
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 63800576
N-ethyl-3-(3-hydroxyprop-1-ynyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 63798173
3-(3-aminoprop-1-ynyl)-N-ethyl-N-(4-fluorophenyl)thiophene-2-carboxamide
CID 63800057
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 63799883
3-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-methylthiophene-2-carboxamide
CID 63801444
3-(3-aminoprop-1-ynyl)-N-(4-ethylphenyl)-N-methylthiophene-2-carboxamide
CID 63799359
methyl 2-[[5-(3-aminoprop-1-ynyl)pyridine-2-carbonyl]-ethylamino]acetate
CID 62954701
3-(3-aminoprop-1-ynyl)-N-butylthiophene-2-carboxamide
CID 63800208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate?
The IUPAC name of methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate (CID 63801626) is methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate.
What is the SMILES notation for methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate?
The canonical SMILES for methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate is CCN(CC(=O)OC)C(=O)c1sccc1C#CCN.
What is the InChIKey of methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate?
The InChIKey is TYEDRCDAYZODEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-15(9-11(16)18-2)13(17)12-10(5-4-7-14)6-8-19-12/h6,8H,3,7,9,14H2,1-2H3.
What are the key properties of methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate?
methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate has a molecular weight of 280.35 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate is sourced from PubChem (CID 63801626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).