2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide

C19H14Cl2FN3O4S — CID 71657252

IUPAC2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(CCl)NNC(=O)c1sc2cc(OCC(=O)Nc3ccccc3F)ccc2c1Cl
InChIInChI=1S/C19H14Cl2FN3O4S/c20-8-15(26)24-25-19(28)18-17(21)11-6-5-10(7-14(11)30-18)29-9-16(27)23-13-4-2-1-3-12(13)22/h1-7H,8-9H2,(H,23,27)(H,24,26)(H,25,28)
InChIKeyPBPBXXOPXKGKQW-UHFFFAOYSA-N
MW470.31 g/mol
LogP3.71
Rot. Bonds6

About 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide

2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide (PubChem CID 71657252) has the molecular formula C19H14Cl2FN3O4S and a molecular weight of 470.31 g/mol. Its IUPAC name is 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
PubChem CID71657252
Molecular FormulaC19H14Cl2FN3O4S
Molecular Weight470.31 g/mol
Exact Mass469.01
IUPAC Name2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
SMILESO=C(CCl)NNC(=O)c1sc2cc(OCC(=O)Nc3ccccc3F)ccc2c1Cl
InChIInChI=1S/C19H14Cl2FN3O4S/c20-8-15(26)24-25-19(28)18-17(21)11-6-5-10(7-14(11)30-18)29-9-16(27)23-13-4-2-1-3-12(13)22/h1-7H,8-9H2,(H,23,27)(H,24,26)(H,25,28)
InChIKeyPBPBXXOPXKGKQW-UHFFFAOYSA-N
XLogP3.71
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 71657144
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
3-chloro-N'-(2-naphthalen-2-yloxyacetyl)-1-benzothiophene-2-carbohydrazide
CID 1010566
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 1013795
3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3510207
N-(2-fluorophenyl)-2-(3-methylphenoxy)acetamide
CID 723312
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
N-(2-fluorophenyl)-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 2558525
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]benzoic acid
CID 11438700

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide (CID 71657252) is 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide is O=C(CCl)NNC(=O)c1sc2cc(OCC(=O)Nc3ccccc3F)ccc2c1Cl.
What is the InChIKey of 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is PBPBXXOPXKGKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O4S/c20-8-15(26)24-25-19(28)18-17(21)11-6-5-10(7-14(11)30-18)29-9-16(27)23-13-4-2-1-3-12(13)22/h1-7H,8-9H2,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide?
2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 470.31 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 71657252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).