2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

C17H17NO4S — CID 9401044

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(Cc1cccs1)C(=O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO4S/c1-2-7-18(10-14-4-3-8-23-14)17(19)11-20-13-5-6-15-16(9-13)22-12-21-15/h2-6,8-9H,1,7,10-12H2
InChIKeyKSUPUFXMRIXTQD-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.07
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide

2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 9401044) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID9401044
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
SMILESC=CCN(Cc1cccs1)C(=O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO4S/c1-2-7-18(10-14-4-3-8-23-14)17(19)11-20-13-5-6-15-16(9-13)22-12-21-15/h2-6,8-9H,1,7,10-12H2
InChIKeyKSUPUFXMRIXTQD-UHFFFAOYSA-N
XLogP3.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide (CID 9401044) is 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is C=CCN(Cc1cccs1)C(=O)COc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KSUPUFXMRIXTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-2-7-18(10-14-4-3-8-23-14)17(19)11-20-13-5-6-15-16(9-13)22-12-21-15/h2-6,8-9H,1,7,10-12H2.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide?
2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 331.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 9401044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).