N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide

C20H25NO4S2 — CID 3494694

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25NO4S2/c1-15(2)16-5-7-18(8-6-16)25-13-20(22)21(12-19-4-3-10-26-19)17-9-11-27(23,24)14-17/h3-8,10,15,17H,9,11-14H2,1-2H3
InChIKeyKRHOVEUPNKZUMH-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.47
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3494694) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3494694
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H25NO4S2/c1-15(2)16-5-7-18(8-6-16)25-13-20(22)21(12-19-4-3-10-26-19)17-9-11-27(23,24)14-17/h3-8,10,15,17H,9,11-14H2,1-2H3
InChIKeyKRHOVEUPNKZUMH-UHFFFAOYSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide (CID 3494694) is N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide is CC(C)c1ccc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is KRHOVEUPNKZUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S2/c1-15(2)16-5-7-18(8-6-16)25-13-20(22)21(12-19-4-3-10-26-19)17-9-11-27(23,24)14-17/h3-8,10,15,17H,9,11-14H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 407.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3494694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).