methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate

C13H15NO4S — CID 79696062

IUPACmethyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C13H15NO4S/c1-14(8-12(16)18-2)13(17)10-7-11(19-9-10)5-3-4-6-15/h7,9,15H,4,6,8H2,1-2H3
InChIKeyGVFKLWBLLCAPLR-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.73
Rot. Bonds4

About methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate

methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate (PubChem CID 79696062) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate
PubChem CID79696062
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Namemethyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate
SMILESCOC(=O)CN(C)C(=O)c1csc(C#CCCO)c1
InChIInChI=1S/C13H15NO4S/c1-14(8-12(16)18-2)13(17)10-7-11(19-9-10)5-3-4-6-15/h7,9,15H,4,6,8H2,1-2H3
InChIKeyGVFKLWBLLCAPLR-UHFFFAOYSA-N
XLogP0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.73
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

5-(4-hydroxybut-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696129
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-propan-2-ylamino]acetate
CID 79690411
5-(4-hydroxybut-1-ynyl)-N-(2-methoxyethyl)-N-methylthiophene-3-carboxamide
CID 79696690
methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate
CID 79696701
methyl 2-[[3-(4-hydroxybut-1-ynyl)-5-methylbenzoyl]-methylamino]acetate
CID 115999883
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(pyridin-2-ylmethyl)thiophene-3-carboxamide
CID 79692610
N-[4-(dimethylamino)butyl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696499
5-(3-aminoprop-1-ynyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]thiophene-3-carboxamide
CID 79696873
N-(cyclopentylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696333
5-(4-hydroxybut-1-ynyl)-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 79692421
5-(4-hydroxybut-1-ynyl)-N-(3-methoxy-2-methylpropyl)thiophene-3-carboxamide
CID 79696362
N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-hydroxybut-1-ynyl)thiophene-3-carboxamide
CID 79696554

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate (CID 79696062) is methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate is COC(=O)CN(C)C(=O)c1csc(C#CCCO)c1.
What is the InChIKey of methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate?
The InChIKey is GVFKLWBLLCAPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-14(8-12(16)18-2)13(17)10-7-11(19-9-10)5-3-4-6-15/h7,9,15H,4,6,8H2,1-2H3.
What are the key properties of methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate?
methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate has a molecular weight of 281.33 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-hydroxybut-1-ynyl)thiophene-3-carbonyl]-methylamino]acetate is sourced from PubChem (CID 79696062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).