N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide

C17H16Cl3NO4S2 — CID 43030960

IUPACN-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H16Cl3NO4S2/c18-13-6-15(20)16(7-14(13)19)25-9-17(22)21(8-12-2-1-4-26-12)11-3-5-27(23,24)10-11/h1-2,4,6-7,11H,3,5,8-10H2
InChIKeyMQQLJYWIFHYCNE-UHFFFAOYSA-N
MW468.81 g/mol
LogP4.30
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide

N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 43030960) has the molecular formula C17H16Cl3NO4S2 and a molecular weight of 468.81 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID43030960
Molecular FormulaC17H16Cl3NO4S2
Molecular Weight468.81 g/mol
Exact Mass466.96
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H16Cl3NO4S2/c18-13-6-15(20)16(7-14(13)19)25-9-17(22)21(8-12-2-1-4-26-12)11-3-5-27(23,24)10-11/h1-2,4,6-7,11H,3,5,8-10H2
InChIKeyMQQLJYWIFHYCNE-UHFFFAOYSA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.81
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
2-(2-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821915
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 7123441
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7183268
2-(2-bromo-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 43030995
N-(1,1-dioxothiolan-3-yl)-2-(3-iodophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 43030993
N-(1,1-dioxothiolan-3-yl)-2-(5-fluoro-2-nitrophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 46821326
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 41077888
N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7701312
2-(6,8-dichloro-4-oxoquinazolin-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 46821314
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 26006663

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide (CID 43030960) is N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is MQQLJYWIFHYCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO4S2/c18-13-6-15(20)16(7-14(13)19)25-9-17(22)21(8-12-2-1-4-26-12)11-3-5-27(23,24)10-11/h1-2,4,6-7,11H,3,5,8-10H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide?
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 468.81 g/mol, XLogP of 4.30, 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)-N-(thiophen-2-ylmethyl)-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 43030960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).