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

C20H18ClFN4O3S2 — CID 71657356

IUPAC2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
SMILESCN(C)C(=S)NNC(=O)c1sc2cc(OCC(=O)Nc3ccccc3F)ccc2c1Cl
InChIInChI=1S/C20H18ClFN4O3S2/c1-26(2)20(30)25-24-19(28)18-17(21)12-8-7-11(9-15(12)31-18)29-10-16(27)23-14-6-4-3-5-13(14)22/h3-9H,10H2,1-2H3,(H,23,27)(H,24,28)(H,25,30)
InChIKeyHJNOOUWAAKNHGL-UHFFFAOYSA-N
MW480.97 g/mol
LogP3.79
Rot. Bonds5

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

2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide (PubChem CID 71657356) has the molecular formula C20H18ClFN4O3S2 and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
PubChem CID71657356
Molecular FormulaC20H18ClFN4O3S2
Molecular Weight480.97 g/mol
Exact Mass480.05
IUPAC Name2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
SMILESCN(C)C(=S)NNC(=O)c1sc2cc(OCC(=O)Nc3ccccc3F)ccc2c1Cl
InChIInChI=1S/C20H18ClFN4O3S2/c1-26(2)20(30)25-24-19(28)18-17(21)12-8-7-11(9-15(12)31-18)29-10-16(27)23-14-6-4-3-5-13(14)22/h3-9H,10H2,1-2H3,(H,23,27)(H,24,28)(H,25,30)
InChIKeyHJNOOUWAAKNHGL-UHFFFAOYSA-N
XLogP3.79
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-chloro-2-[[(2-chloroacetyl)amino]carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide
CID 71657252
2-[[2-(acetamidocarbamoyl)-3-chloro-1-benzothiophen-6-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 71657144
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
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-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
2-[[3-chloro-2-(hydrazinecarbonyl)-1-benzothiophen-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 71657464
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
N-(2-fluorophenyl)-2-(3-methylphenoxy)acetamide
CID 723312
3-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-1-benzothiophene-2-carboxamide
CID 32943736
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509036

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide (CID 71657356) is 2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide is CN(C)C(=S)NNC(=O)c1sc2cc(OCC(=O)Nc3ccccc3F)ccc2c1Cl.
What is the InChIKey of 2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is HJNOOUWAAKNHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3S2/c1-26(2)20(30)25-24-19(28)18-17(21)12-8-7-11(9-15(12)31-18)29-10-16(27)23-14-6-4-3-5-13(14)22/h3-9H,10H2,1-2H3,(H,23,27)(H,24,28)(H,25,30).
What are the key properties of 2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide?
2-[[3-chloro-2-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 480.97 g/mol, XLogP of 3.79, 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-[(dimethylcarbamothioylamino)carbamoyl]-1-benzothiophen-6-yl]oxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 71657356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).