methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate

C14H17NO4S — CID 63798000

IUPACmethyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C14H17NO4S/c1-3-15(10-12(17)19-2)14(18)13-11(7-9-20-13)6-4-5-8-16/h7,9,16H,3,5,8,10H2,1-2H3
InChIKeyFEHUGCPWRMHTBK-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.12
Rot. Bonds5

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

methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate (PubChem CID 63798000) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate
PubChem CID63798000
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1sccc1C#CCCO
InChIInChI=1S/C14H17NO4S/c1-3-15(10-12(17)19-2)14(18)13-11(7-9-20-13)6-4-5-8-16/h7,9,16H,3,5,8,10H2,1-2H3
InChIKeyFEHUGCPWRMHTBK-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate (CID 63798000) is methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate is CCN(CC(=O)OC)C(=O)c1sccc1C#CCCO.
What is the InChIKey of methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate?
The InChIKey is FEHUGCPWRMHTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-3-15(10-12(17)19-2)14(18)13-11(7-9-20-13)6-4-5-8-16/h7,9,16H,3,5,8,10H2,1-2H3.
What are the key properties of methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate?
methyl 2-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]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-[ethyl-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]acetate is sourced from PubChem (CID 63798000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).