methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate

C14H17NO4S — CID 63798419

IUPACmethyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)c1sccc1C#CCO
InChIInChI=1S/C14H17NO4S/c1-3-7-15(10-12(17)19-2)14(18)13-11(5-4-8-16)6-9-20-13/h6,9,16H,3,7-8,10H2,1-2H3
InChIKeyQPXAMBUXAJALBJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.12
Rot. Bonds5

About methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate

methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate (PubChem CID 63798419) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate
PubChem CID63798419
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)c1sccc1C#CCO
InChIInChI=1S/C14H17NO4S/c1-3-7-15(10-12(17)19-2)14(18)13-11(5-4-8-16)6-9-20-13/h6,9,16H,3,7-8,10H2,1-2H3
InChIKeyQPXAMBUXAJALBJ-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.12
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-aminoprop-1-ynyl)thiophene-2-carbonyl]-ethylamino]acetate
CID 63801626
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
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-[2-(dimethylamino)-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 63800576
methyl 3-pent-1-ynylthiophene-2-carboxylate
CID 121221011
N-(2-cyanoethyl)-3-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 63797540
N-(3-ethylpentan-3-yl)-3-(3-hydroxyprop-1-ynyl)thiophene-2-carboxamide
CID 65042711
N-(2-ethoxyethyl)-3-(3-hydroxyprop-1-ynyl)-N-methylthiophene-2-carboxamide
CID 81062453
methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate
CID 63798418
N-[2-(dimethylamino)ethyl]-3-(3-hydroxyprop-1-ynyl)-N-(2-methylpropyl)thiophene-2-carboxamide
CID 63798421
3-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)thiophene-2-carboxamide
CID 63960346

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate?
The IUPAC name of methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate (CID 63798419) is methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate.
What is the SMILES notation for methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate?
The canonical SMILES for methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate is CCCN(CC(=O)OC)C(=O)c1sccc1C#CCO.
What is the InChIKey of methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate?
The InChIKey is QPXAMBUXAJALBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-3-7-15(10-12(17)19-2)14(18)13-11(5-4-8-16)6-9-20-13/h6,9,16H,3,7-8,10H2,1-2H3.
What are the key properties of methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate?
methyl 2-[[3-(3-hydroxyprop-1-ynyl)thiophene-2-carbonyl]-propylamino]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 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]-propylamino]acetate is sourced from PubChem (CID 63798419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).