[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H21F2NO4S — CID 30558543

IUPAC[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C20H21F2NO4S/c1-23(10-13-6-8-14(9-7-13)27-20(21)22)18(24)11-26-19(25)16-12-28-17-5-3-2-4-15(16)17/h6-9,12,20H,2-5,10-11H2,1H3
InChIKeyXWBCPNPRZVBNIL-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.04
Rot. Bonds7

About [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 30558543) has the molecular formula C20H21F2NO4S and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID30558543
Molecular FormulaC20H21F2NO4S
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Name[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1csc2c1CCCC2
InChIInChI=1S/C20H21F2NO4S/c1-23(10-13-6-8-14(9-7-13)27-20(21)22)18(24)11-26-19(25)16-12-28-17-5-3-2-4-15(16)17/h6-9,12,20H,2-5,10-11H2,1H3
InChIKeyXWBCPNPRZVBNIL-UHFFFAOYSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835486
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314984
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 35492892
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 55315086
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55391580
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 55393532
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
CID 55505403
2-(2-aminoethoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 79474111
2-cyclohexyloxy-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 87000610
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55313057
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327365
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 9081759

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 30558543) is [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1csc2c1CCCC2.
What is the InChIKey of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XWBCPNPRZVBNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4S/c1-23(10-13-6-8-14(9-7-13)27-20(21)22)18(24)11-26-19(25)16-12-28-17-5-3-2-4-15(16)17/h6-9,12,20H,2-5,10-11H2,1H3.
What are the key properties of [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 30558543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).