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

C17H18INO4S2 — CID 43030993

IUPACN-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(COc1cccc(I)c1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18INO4S2/c18-13-3-1-4-15(9-13)23-11-17(20)19(10-16-5-2-7-24-16)14-6-8-25(21,22)12-14/h1-5,7,9,14H,6,8,10-12H2
InChIKeyDEEQJPXZVDAZDE-UHFFFAOYSA-N
MW491.37 g/mol
LogP2.95
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 43030993) has the molecular formula C17H18INO4S2 and a molecular weight of 491.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID43030993
Molecular FormulaC17H18INO4S2
Molecular Weight491.37 g/mol
Exact Mass490.97
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(COc1cccc(I)c1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18INO4S2/c18-13-3-1-4-15(9-13)23-11-17(20)19(10-16-5-2-7-24-16)14-6-8-25(21,22)12-14/h1-5,7,9,14H,6,8,10-12H2
InChIKeyDEEQJPXZVDAZDE-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 43030960
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
2-(2-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821915
2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 43030995
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 46821326
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)naphthalene-1-carboxamide
CID 3366243
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
2-(3-methoxyphenoxy)-N-pyrazolidin-4-yl-N-(thiophen-2-ylmethyl)acetamide
CID 118492311
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 41077888

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide (CID 43030993) is N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide is O=C(COc1cccc(I)c1)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is DEEQJPXZVDAZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO4S2/c18-13-3-1-4-15(9-13)23-11-17(20)19(10-16-5-2-7-24-16)14-6-8-25(21,22)12-14/h1-5,7,9,14H,6,8,10-12H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 491.37 g/mol, XLogP of 2.95, 6 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-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 43030993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).