dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid

C15H23N2O7PS — CID 88730693

IUPACdimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid
SMILESCOP(=O)(CNS(=O)CN(C(=O)O)c1cccc2c1OC(C)(C)C2)OC
InChIInChI=1S/C15H23N2O7PS/c1-15(2)8-11-6-5-7-12(13(11)24-15)17(14(18)19)10-26(21)16-9-25(20,22-3)23-4/h5-7,16H,8-10H2,1-4H3,(H,18,19)
InChIKeyRRTXKJQMSDNMLD-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.54
Rot. Bonds8

About dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid

dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid (PubChem CID 88730693) has the molecular formula C15H23N2O7PS and a molecular weight of 406.40 g/mol. Its IUPAC name is dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid.

Molecular Properties

Compound Namedimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid
PubChem CID88730693
Molecular FormulaC15H23N2O7PS
Molecular Weight406.40 g/mol
Exact Mass406.10
IUPAC Namedimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid
SMILESCOP(=O)(CNS(=O)CN(C(=O)O)c1cccc2c1OC(C)(C)C2)OC
InChIInChI=1S/C15H23N2O7PS/c1-15(2)8-11-6-5-7-12(13(11)24-15)17(14(18)19)10-26(21)16-9-25(20,22-3)23-4/h5-7,16H,8-10H2,1-4H3,(H,18,19)
InChIKeyRRTXKJQMSDNMLD-UHFFFAOYSA-N
XLogP2.54
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid
CID 70451992
[butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid
CID 70524336
methyl N-[carbonochloridoyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)amino]carbamate
CID 13241354
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
CID 64507467
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[diphenoxyphosphoryl(methyl)amino]sulfanyl-N-methylcarbamate
CID 54543246
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65061234
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 63942868
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1,3-thiazole-5-carboxylate
CID 80573673
(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl carbamate
CID 54471045
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
CID 64507244
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]benzoic acid
CID 29275418

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid?
The IUPAC name of dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid (CID 88730693) is dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid.
What is the SMILES notation for dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid?
The canonical SMILES for dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid is COP(=O)(CNS(=O)CN(C(=O)O)c1cccc2c1OC(C)(C)C2)OC.
What is the InChIKey of dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid?
The InChIKey is RRTXKJQMSDNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O7PS/c1-15(2)8-11-6-5-7-12(13(11)24-15)17(14(18)19)10-26(21)16-9-25(20,22-3)23-4/h5-7,16H,8-10H2,1-4H3,(H,18,19).
What are the key properties of dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid?
dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid has a molecular weight of 406.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid is sourced from PubChem (CID 88730693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).