N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide

C20H20ClFN2O3S — CID 126246243

IUPACN-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
SMILESCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O3S/c1-26-18-10-13(20(28)24-8-2-3-9-24)4-7-17(18)27-12-19(25)23-14-5-6-16(22)15(21)11-14/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,25)
InChIKeyODXUWILJOZYCEK-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.28
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide

N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide (PubChem CID 126246243) has the molecular formula C20H20ClFN2O3S and a molecular weight of 422.91 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
PubChem CID126246243
Molecular FormulaC20H20ClFN2O3S
Molecular Weight422.91 g/mol
Exact Mass422.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
SMILESCOc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O3S/c1-26-18-10-13(20(28)24-8-2-3-9-24)4-7-17(18)27-12-19(25)23-14-5-6-16(22)15(21)11-14/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,25)
InChIKeyODXUWILJOZYCEK-UHFFFAOYSA-N
XLogP4.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126239726
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
4-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397187
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361
2-(4-acetyl-2-methoxyphenoxy)-N-(3,4-difluorophenyl)acetamide
CID 7771685
N-(3,4-dichlorophenyl)-2-[4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126227959
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
methyl 4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2637238
N-(3-chloro-4-fluorophenyl)-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611560
N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126267512
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide (CID 126246243) is N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide is COc1cc(C(=S)N2CCCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is ODXUWILJOZYCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O3S/c1-26-18-10-13(20(28)24-8-2-3-9-24)4-7-17(18)27-12-19(25)23-14-5-6-16(22)15(21)11-14/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,23,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide?
N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 422.91 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 126246243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).