methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate

C15H19NO4S — CID 63798418

IUPACmethyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1sccc1C#CCCO)C(C)C
InChIInChI=1S/C15H19NO4S/c1-11(2)16(10-13(18)20-3)15(19)14-12(7-9-21-14)6-4-5-8-17/h7,9,11,17H,5,8,10H2,1-3H3
InChIKeyJANMIDFPIMNTCF-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.51
Rot. Bonds5

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

methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate (PubChem CID 63798418) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate
PubChem CID63798418
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)c1sccc1C#CCCO)C(C)C
InChIInChI=1S/C15H19NO4S/c1-11(2)16(10-13(18)20-3)15(19)14-12(7-9-21-14)6-4-5-8-17/h7,9,11,17H,5,8,10H2,1-3H3
InChIKeyJANMIDFPIMNTCF-UHFFFAOYSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate (CID 63798418) is methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)c1sccc1C#CCCO)C(C)C.
What is the InChIKey of methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate?
The InChIKey is JANMIDFPIMNTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11(2)16(10-13(18)20-3)15(19)14-12(7-9-21-14)6-4-5-8-17/h7,9,11,17H,5,8,10H2,1-3H3.
What are the key properties of methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate?
methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate has a molecular weight of 309.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 63798418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).