2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C18H13ClF3N3O3S — CID 71657464

IUPAC2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNNC(=O)c1sc2cc(OCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2c1Cl
InChIInChI=1S/C18H13ClF3N3O3S/c19-15-12-5-4-11(7-13(12)29-16(15)17(27)25-23)28-8-14(26)24-10-3-1-2-9(6-10)18(20,21)22/h1-7H,8,23H2,(H,24,26)(H,25,27)
InChIKeyYAPNRKHYPVIQIU-UHFFFAOYSA-N
MW443.83 g/mol
LogP4.19
Rot. Bonds5

About 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 71657464) has the molecular formula C18H13ClF3N3O3S and a molecular weight of 443.83 g/mol. Its IUPAC name is 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID71657464
Molecular FormulaC18H13ClF3N3O3S
Molecular Weight443.83 g/mol
Exact Mass443.03
IUPAC Name2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESNNC(=O)c1sc2cc(OCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2c1Cl
InChIInChI=1S/C18H13ClF3N3O3S/c19-15-12-5-4-11(7-13(12)29-16(15)17(27)25-23)28-8-14(26)24-10-3-1-2-9(6-10)18(20,21)22/h1-7H,8,23H2,(H,24,26)(H,25,27)
InChIKeyYAPNRKHYPVIQIU-UHFFFAOYSA-N
XLogP4.19
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1177163
2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 71657144
3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]benzamide
CID 18084407
4-[[2-(4-bromophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639192
2-(3-propoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4733098
N-(3-chloro-4-methoxyphenyl)-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1191704
2-[4-(2-methoxyethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2126324
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1149747
N-[3-(cyanomethoxy)phenyl]-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 55800391
2-methyl-N-[3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]propanamide
CID 18870141
N-(3-chloro-4-fluorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757682

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 71657464) is 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide is NNC(=O)c1sc2cc(OCC(=O)Nc3cccc(C(F)(F)F)c3)ccc2c1Cl.
What is the InChIKey of 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YAPNRKHYPVIQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3S/c19-15-12-5-4-11(7-13(12)29-16(15)17(27)25-23)28-8-14(26)24-10-3-1-2-9(6-10)18(20,21)22/h1-7H,8,23H2,(H,24,26)(H,25,27).
What are the key properties of 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 443.83 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 71657464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).