1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea

C20H20BrF2N2O3PS — CID 168954810

IUPAC1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea
SMILESCCOP(OCC)C(F)(F)c1sc2ccc(NC(=O)Nc3ccccc3)cc2c1Br
InChIInChI=1S/C20H20BrF2N2O3PS/c1-3-27-29(28-4-2)20(22,23)18-17(21)15-12-14(10-11-16(15)30-18)25-19(26)24-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H2,24,25,26)
InChIKeyFLQOEHKZQMRISD-UHFFFAOYSA-N
MW517.33 g/mol
LogP7.74
Rot. Bonds8

About 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea

1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea (PubChem CID 168954810) has the molecular formula C20H20BrF2N2O3PS and a molecular weight of 517.33 g/mol. Its IUPAC name is 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea
PubChem CID168954810
Molecular FormulaC20H20BrF2N2O3PS
Molecular Weight517.33 g/mol
Exact Mass516.01
IUPAC Name1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea
SMILESCCOP(OCC)C(F)(F)c1sc2ccc(NC(=O)Nc3ccccc3)cc2c1Br
InChIInChI=1S/C20H20BrF2N2O3PS/c1-3-27-29(28-4-2)20(22,23)18-17(21)15-12-14(10-11-16(15)30-18)25-19(26)24-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H2,24,25,26)
InChIKeyFLQOEHKZQMRISD-UHFFFAOYSA-N
XLogP7.74
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.33
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-bromo-2-[diethoxyphosphoryl(difluoro)methyl]-1-benzothiophen-6-yl]benzamide
CID 168954956
methyl 5-[(4-fluorophenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106895
methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106873
methyl 3-methoxy-5-(2-phenylethylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 53106902
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
1-(3-chlorophenyl)-3-(4-ethoxyphenyl)urea;1-(4-ethoxyphenyl)-3-phenylurea
CID 69341761
1-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502
1-(3,4-diethoxyphenyl)-3-(4-phenylphenyl)urea
CID 108867070
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
1-(3,5-dibromophenyl)-3-phenylurea
CID 25129837
2-fluoro-2-methyl-N-phenylbutanamide
CID 132540278
methyl 5-[(2,4-difluorophenyl)carbamoylamino]-3-ethoxy-1-benzothiophene-2-carboxylate
CID 53106828

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea?
The IUPAC name of 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea (CID 168954810) is 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea?
The canonical SMILES for 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea is CCOP(OCC)C(F)(F)c1sc2ccc(NC(=O)Nc3ccccc3)cc2c1Br.
What is the InChIKey of 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea?
The InChIKey is FLQOEHKZQMRISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF2N2O3PS/c1-3-27-29(28-4-2)20(22,23)18-17(21)15-12-14(10-11-16(15)30-18)25-19(26)24-13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea?
1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea has a molecular weight of 517.33 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[diethoxyphosphanyl(difluoro)methyl]-1-benzothiophen-5-yl]-3-phenylurea is sourced from PubChem (CID 168954810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).