2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

C19H23NO4S2 — CID 662528

IUPAC2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H23NO4S2/c1-14-8-15(2)10-17(9-14)24-12-19(21)20(11-18-4-3-6-25-18)16-5-7-26(22,23)13-16/h3-4,6,8-10,16H,5,7,11-13H2,1-2H3
InChIKeyXNDICKHGHRTAPZ-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.96
Rot. Bonds6

About 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 662528) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID662528
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Name2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1cc(C)cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H23NO4S2/c1-14-8-15(2)10-17(9-14)24-12-19(21)20(11-18-4-3-6-25-18)16-5-7-26(22,23)13-16/h3-4,6,8-10,16H,5,7,11-13H2,1-2H3
InChIKeyXNDICKHGHRTAPZ-UHFFFAOYSA-N
XLogP2.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 662528) is 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is Cc1cc(C)cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XNDICKHGHRTAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-14-8-15(2)10-17(9-14)24-12-19(21)20(11-18-4-3-6-25-18)16-5-7-26(22,23)13-16/h3-4,6,8-10,16H,5,7,11-13H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 393.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 662528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).