N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide

C20H19BrF2NO4PS — CID 168954956

IUPACN-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2cc(NC(=O)c3ccccc3)ccc2c1Br
InChIInChI=1S/C20H19BrF2NO4PS/c1-3-27-29(26,28-4-2)20(22,23)18-17(21)15-11-10-14(12-16(15)30-18)24-19(25)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyOPKJEOUTKZOBPB-UHFFFAOYSA-N
MW518.32 g/mol
LogP7.23
Rot. Bonds8

About N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide

N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide (PubChem CID 168954956) has the molecular formula C20H19BrF2NO4PS and a molecular weight of 518.32 g/mol. Its IUPAC name is N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide
PubChem CID168954956
Molecular FormulaC20H19BrF2NO4PS
Molecular Weight518.32 g/mol
Exact Mass516.99
IUPAC NameN-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide
SMILESCCOP(=O)(OCC)C(F)(F)c1sc2cc(NC(=O)c3ccccc3)ccc2c1Br
InChIInChI=1S/C20H19BrF2NO4PS/c1-3-27-29(26,28-4-2)20(22,23)18-17(21)15-11-10-14(12-16(15)30-18)24-19(25)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyOPKJEOUTKZOBPB-UHFFFAOYSA-N
XLogP7.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.32
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-5-ol
CID 168954805
3-bromo-7-chloro-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophene-5-carboxylic acid
CID 168955410
1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea
CID 168954810
tert-butyl N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4,4,4-trifluorobutoxy)-1-benzothiophen-5-yl]carbamate
CID 168955324
[[3-bromo-5-[(4-fluorobenzoyl)amino]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955364
tert-butyl 3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-7-(4-methoxy-4-oxobutoxy)-1-benzothiophene-5-carboxylate
CID 168955286
N-(4-ethoxy-3,5-dimethylphenyl)benzamide
CID 13343221
N-(2-amino-1,3-benzothiazol-6-yl)benzamide
CID 823541
[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683124
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
N-[3-[diethoxyphosphoryl(difluoro)methyl]phenyl]-4-(4-octoxyphenyl)benzamide
CID 24824364
(6-benzamidonaphthalen-2-yl) trifluoromethanesulfonate
CID 135008769

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide?
The IUPAC name of N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide (CID 168954956) is N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide.
What is the SMILES notation for N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide?
The canonical SMILES for N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide is CCOP(=O)(OCC)C(F)(F)c1sc2cc(NC(=O)c3ccccc3)ccc2c1Br.
What is the InChIKey of N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide?
The InChIKey is OPKJEOUTKZOBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2NO4PS/c1-3-27-29(26,28-4-2)20(22,23)18-17(21)15-11-10-14(12-16(15)30-18)24-19(25)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,24,25).
What are the key properties of N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide?
N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide has a molecular weight of 518.32 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide is sourced from PubChem (CID 168954956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).