[2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate

C16H15NO5S — CID 10359468

IUPAC[2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate
SMILESCOc1cccc(/C(=N\OC(C)=O)c2cccs2)c1OC(C)=O
InChIInChI=1S/C16H15NO5S/c1-10(18)21-16-12(6-4-7-13(16)20-3)15(17-22-11(2)19)14-8-5-9-23-14/h4-9H,1-3H3/b17-15+
InChIKeyHBAAZTWAHFDGQH-BMRADRMJSA-N
MW333.37 g/mol
LogP3.00
Rot. Bonds5

About [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate

[2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate (PubChem CID 10359468) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate
PubChem CID10359468
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name[2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate
SMILESCOc1cccc(/C(=N\OC(C)=O)c2cccs2)c1OC(C)=O
InChIInChI=1S/C16H15NO5S/c1-10(18)21-16-12(6-4-7-13(16)20-3)15(17-22-11(2)19)14-8-5-9-23-14/h4-9H,1-3H3/b17-15+
InChIKeyHBAAZTWAHFDGQH-BMRADRMJSA-N
XLogP3.00
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate (CID 10359468) is [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate is COc1cccc(/C(=N\OC(C)=O)c2cccs2)c1OC(C)=O.
What is the InChIKey of [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate?
The InChIKey is HBAAZTWAHFDGQH-BMRADRMJSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-10(18)21-16-12(6-4-7-13(16)20-3)15(17-22-11(2)19)14-8-5-9-23-14/h4-9H,1-3H3/b17-15+.
What are the key properties of [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate?
[2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate has a molecular weight of 333.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-acetyloxy-C-thiophen-2-ylcarbonimidoyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 10359468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).