2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide

C19H15ClFN3O4S — CID 71657144

IUPAC2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)NNC(=O)c1sc2cc(OCC(=O)Nc3ccc(F)cc3)ccc2c1Cl
InChIInChI=1S/C19H15ClFN3O4S/c1-10(25)23-24-19(27)18-17(20)14-7-6-13(8-15(14)29-18)28-9-16(26)22-12-4-2-11(21)3-5-12/h2-8H,9H2,1H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyBPIIYJGQBQBEBK-UHFFFAOYSA-N
MW435.86 g/mol
LogP3.49
Rot. Bonds5

About 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide

2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide (PubChem CID 71657144) has the molecular formula C19H15ClFN3O4S and a molecular weight of 435.86 g/mol. Its IUPAC name is 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide
PubChem CID71657144
Molecular FormulaC19H15ClFN3O4S
Molecular Weight435.86 g/mol
Exact Mass435.05
IUPAC Name2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide
SMILESCC(=O)NNC(=O)c1sc2cc(OCC(=O)Nc3ccc(F)cc3)ccc2c1Cl
InChIInChI=1S/C19H15ClFN3O4S/c1-10(25)23-24-19(27)18-17(20)14-7-6-13(8-15(14)29-18)28-9-16(26)22-12-4-2-11(21)3-5-12/h2-8H,9H2,1H3,(H,22,26)(H,23,25)(H,24,27)
InChIKeyBPIIYJGQBQBEBK-UHFFFAOYSA-N
XLogP3.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
CID 71657356
2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
CID 71657252
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
3-chloro-N-[(4-fluorophenyl)carbamothioyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 3396055
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 71657464
3-chloro-N-(4-ethoxyphenyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 4513992
N-[4-[[(3-chloro-6-methoxy-1-benzothiophene-2-carbonyl)amino]carbamoyl]phenyl]-3-(dimethylamino)propanamide
CID 56943063
3-chloro-N'-(2-naphthalen-2-yloxyacetyl)-1-benzothiophene-2-carbohydrazide
CID 1010566
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4590844
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide (CID 71657144) is 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide is CC(=O)NNC(=O)c1sc2cc(OCC(=O)Nc3ccc(F)cc3)ccc2c1Cl.
What is the InChIKey of 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is BPIIYJGQBQBEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4S/c1-10(25)23-24-19(27)18-17(20)14-7-6-13(8-15(14)29-18)28-9-16(26)22-12-4-2-11(21)3-5-12/h2-8H,9H2,1H3,(H,22,26)(H,23,25)(H,24,27).
What are the key properties of 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide?
2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 435.86 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 71657144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).