[3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate

C19H21FN2O5S2 — CID 91164813

IUPAC[3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate
SMILESCC(=O)OC1CCc2c(S(=O)(=O)N(C)CCc3ccc(F)cc3)csc2C1N=O
InChIInChI=1S/C19H21FN2O5S2/c1-12(23)27-16-8-7-15-17(11-28-19(15)18(16)21-24)29(25,26)22(2)10-9-13-3-5-14(20)6-4-13/h3-6,11,16,18H,7-10H2,1-2H3
InChIKeyRRSDWEOERUCTFZ-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.44
Rot. Bonds7

About [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate

[3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate (PubChem CID 91164813) has the molecular formula C19H21FN2O5S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate.

Molecular Properties

Compound Name[3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate
PubChem CID91164813
Molecular FormulaC19H21FN2O5S2
Molecular Weight440.52 g/mol
Exact Mass440.09
IUPAC Name[3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate
SMILESCC(=O)OC1CCc2c(S(=O)(=O)N(C)CCc3ccc(F)cc3)csc2C1N=O
InChIInChI=1S/C19H21FN2O5S2/c1-12(23)27-16-8-7-15-17(11-28-19(15)18(16)21-24)29(25,26)22(2)10-9-13-3-5-14(20)6-4-13/h3-6,11,16,18H,7-10H2,1-2H3
InChIKeyRRSDWEOERUCTFZ-UHFFFAOYSA-N
XLogP3.44
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate 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

N-[2-(4-fluorophenyl)ethyl]-N,6-dimethyl-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophene-3-sulfonamide
CID 91513468
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-N,6-dimethyl-7-oxo-5,6-dihydro-4H-1-benzothiophene-3-sulfonamide
CID 21098669
tert-butyl N-[5-bromo-3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]thiophen-2-yl]carbamate
CID 69414003
N-[2-(4-fluorophenyl)ethyl]-5-(N-hydroxy-C-propan-2-ylcarbonimidoyl)-N-methylthiophene-3-sulfonamide
CID 86601002
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-4-(methylsulfonylmethyl)benzamide
CID 78853833
N-cyclopentyl-N-[2-(4-fluorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 78853832
3-amino-N-[2-(4-fluorophenyl)ethyl]-N,3-dimethylbutanamide
CID 115155081
4-bromo-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
CID 86601000
3-[(4-fluorophenyl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 43402885
5-bromo-N-[2-(4-fluorophenyl)ethyl]-N-methylthiophene-3-carboxamide
CID 86832629
N-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-N,4-dimethylthiophene-3-sulfonamide
CID 102749783
3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 115163578

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate?
The IUPAC name of [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate (CID 91164813) is [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate.
What is the SMILES notation for [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate?
The canonical SMILES for [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate is CC(=O)OC1CCc2c(S(=O)(=O)N(C)CCc3ccc(F)cc3)csc2C1N=O.
What is the InChIKey of [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate?
The InChIKey is RRSDWEOERUCTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S2/c1-12(23)27-16-8-7-15-17(11-28-19(15)18(16)21-24)29(25,26)22(2)10-9-13-3-5-14(20)6-4-13/h3-6,11,16,18H,7-10H2,1-2H3.
What are the key properties of [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate?
[3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate has a molecular weight of 440.52 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-fluorophenyl)ethyl-methylsulfamoyl]-7-nitroso-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] acetate is sourced from PubChem (CID 91164813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).