[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate

C11H15N3O5S — CID 174056675

IUPAC[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate
SMILESCOCC(OC(N)=O)c1cc(C(N)=NOC(C)=O)cs1
InChIInChI=1S/C11H15N3O5S/c1-6(15)19-14-10(12)7-3-9(20-5-7)8(4-17-2)18-11(13)16/h3,5,8H,4H2,1-2H3,(H2,12,14)(H2,13,16)
InChIKeyVFGGXJMXYCIJSL-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.71
Rot. Bonds6

About [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate

[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate (PubChem CID 174056675) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate
PubChem CID174056675
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate
SMILESCOCC(OC(N)=O)c1cc(C(N)=NOC(C)=O)cs1
InChIInChI=1S/C11H15N3O5S/c1-6(15)19-14-10(12)7-3-9(20-5-7)8(4-17-2)18-11(13)16/h3,5,8H,4H2,1-2H3,(H2,12,14)(H2,13,16)
InChIKeyVFGGXJMXYCIJSL-UHFFFAOYSA-N
XLogP0.71
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate?
The IUPAC name of [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate (CID 174056675) is [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate.
What is the SMILES notation for [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate?
The canonical SMILES for [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate is COCC(OC(N)=O)c1cc(C(N)=NOC(C)=O)cs1.
What is the InChIKey of [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate?
The InChIKey is VFGGXJMXYCIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-6(15)19-14-10(12)7-3-9(20-5-7)8(4-17-2)18-11(13)16/h3,5,8H,4H2,1-2H3,(H2,12,14)(H2,13,16).
What are the key properties of [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate?
[[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate has a molecular weight of 301.32 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[5-(1-carbamoyloxy-2-methoxyethyl)thiophen-3-yl]methylidene]amino] acetate is sourced from PubChem (CID 174056675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).