methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate

C14H17NO6S — CID 118451798

IUPACmethyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate
SMILESC=CCON(C(=O)CC(=O)OCC)c1ccsc1C(=O)OC
InChIInChI=1S/C14H17NO6S/c1-4-7-21-15(11(16)9-12(17)20-5-2)10-6-8-22-13(10)14(18)19-3/h4,6,8H,1,5,7,9H2,2-3H3
InChIKeyJHRZYRAQEHMBAQ-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.94
Rot. Bonds8

About methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate

methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate (PubChem CID 118451798) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate
PubChem CID118451798
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namemethyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate
SMILESC=CCON(C(=O)CC(=O)OCC)c1ccsc1C(=O)OC
InChIInChI=1S/C14H17NO6S/c1-4-7-21-15(11(16)9-12(17)20-5-2)10-6-8-22-13(10)14(18)19-3/h4,6,8H,1,5,7,9H2,2-3H3
InChIKeyJHRZYRAQEHMBAQ-UHFFFAOYSA-N
XLogP1.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate (CID 118451798) is methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate is C=CCON(C(=O)CC(=O)OCC)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate?
The InChIKey is JHRZYRAQEHMBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-4-7-21-15(11(16)9-12(17)20-5-2)10-6-8-22-13(10)14(18)19-3/h4,6,8H,1,5,7,9H2,2-3H3.
What are the key properties of methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate?
methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-ethoxy-3-oxopropanoyl)-prop-2-enoxyamino]thiophene-2-carboxylate is sourced from PubChem (CID 118451798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).