[[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine

C22H19BrF2N3O4PS — CID 168955366

IUPAC[[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine
SMILESCN.O=Cc1cc(OCc2ccc(-c3ncccn3)cc2)c2sc(C(F)(F)P(O)O)c(Br)c2c1
InChIInChI=1S/C21H14BrF2N2O4PS.CH5N/c22-17-15-8-13(10-27)9-16(18(15)32-19(17)21(23,24)31(28)29)30-11-12-2-4-14(5-3-12)20-25-6-1-7-26-20;1-2/h1-10,28-29H,11H2;2H2,1H3
InChIKeyVAVPKDCXSYCCFA-UHFFFAOYSA-N
MW570.35 g/mol
LogP5.43
Rot. Bonds7

About [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine

[[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine (PubChem CID 168955366) has the molecular formula C22H19BrF2N3O4PS and a molecular weight of 570.35 g/mol. Its IUPAC name is [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine.

Molecular Properties

Compound Name[[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine
PubChem CID168955366
Molecular FormulaC22H19BrF2N3O4PS
Molecular Weight570.35 g/mol
Exact Mass569.00
IUPAC Name[[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine
SMILESCN.O=Cc1cc(OCc2ccc(-c3ncccn3)cc2)c2sc(C(F)(F)P(O)O)c(Br)c2c1
InChIInChI=1S/C21H14BrF2N2O4PS.CH5N/c22-17-15-8-13(10-27)9-16(18(15)32-19(17)21(23,24)31(28)29)30-11-12-2-4-14(5-3-12)20-25-6-1-7-26-20;1-2/h1-10,28-29H,11H2;2H2,1H3
InChIKeyVAVPKDCXSYCCFA-UHFFFAOYSA-N
XLogP5.43
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.35
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-carbamoyl-7-[(3,4-dimethylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954976
[[3-bromo-5-carbamoyl-7-[(6-methylsulfinyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168955176
[[3-bromo-5-carbamoyl-7-[(6-sulfinamoyl-3-pyridinyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid
CID 168954909
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
3-bromo-4-phenylmethoxy-5-(trifluoromethoxy)benzaldehyde
CID 162531112
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
3-fluoro-4-methoxy-5-phenylmethoxybenzaldehyde
CID 563706
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
4-hydroxy-3-iodo-5-phenylmethoxybenzaldehyde
CID 22456878
4-phenylmethoxynaphthalene-2-carbaldehyde
CID 71757507
[[3-bromo-5-carbamoyl-7-(cyanomethoxy)-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683222
4-(4-bromo-3-phenylmethoxyphenyl)benzaldehyde
CID 170459869

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine?
The IUPAC name of [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine (CID 168955366) is [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine.
What is the SMILES notation for [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine?
The canonical SMILES for [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine is CN.O=Cc1cc(OCc2ccc(-c3ncccn3)cc2)c2sc(C(F)(F)P(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine?
The InChIKey is VAVPKDCXSYCCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF2N2O4PS.CH5N/c22-17-15-8-13(10-27)9-16(18(15)32-19(17)21(23,24)31(28)29)30-11-12-2-4-14(5-3-12)20-25-6-1-7-26-20;1-2/h1-10,28-29H,11H2;2H2,1H3.
What are the key properties of [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine?
[[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine has a molecular weight of 570.35 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-formyl-7-[(4-pyrimidin-2-ylphenyl)methoxy]-1-benzothiophen-2-yl]-difluoromethyl]phosphonous acid;methanamine is sourced from PubChem (CID 168955366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).