[butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid

C20H33N2O6PS2 — CID 70524336

IUPAC[butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid
SMILESCCOP(=S)(OCC)N(C(C)CC)S(=O)CN(C(=O)O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C20H33N2O6PS2/c1-7-15(4)22(29(30,26-8-2)27-9-3)31(25)14-21(19(23)24)17-12-10-11-16-13-20(5,6)28-18(16)17/h10-12,15H,7-9,13-14H2,1-6H3,(H,23,24)
InChIKeyIVNPJEUWPWCSDU-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.90
Rot. Bonds11

About [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid

[butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid (PubChem CID 70524336) has the molecular formula C20H33N2O6PS2 and a molecular weight of 492.60 g/mol. Its IUPAC name is [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid.

Molecular Properties

Compound Name[butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid
PubChem CID70524336
Molecular FormulaC20H33N2O6PS2
Molecular Weight492.60 g/mol
Exact Mass492.15
IUPAC Name[butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid
SMILESCCOP(=S)(OCC)N(C(C)CC)S(=O)CN(C(=O)O)c1cccc2c1OC(C)(C)C2
InChIInChI=1S/C20H33N2O6PS2/c1-7-15(4)22(29(30,26-8-2)27-9-3)31(25)14-21(19(23)24)17-12-10-11-16-13-20(5,6)28-18(16)17/h10-12,15H,7-9,13-14H2,1-6H3,(H,23,24)
InChIKeyIVNPJEUWPWCSDU-UHFFFAOYSA-N
XLogP4.90
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethoxyphosphorylmethylsulfinamoylmethyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid
CID 88730693
(2,2-dimethyl-3H-1-benzofuran-7-yl)-prop-2-enylcarbamic acid
CID 70451992
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butanamide
CID 62901438
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-bis(2-methylpropyl)acetamide
CID 8551074
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-ethyl-N-phenylacetamide
CID 8551594
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
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)-2-methyl-4-oxobutanoate
CID 64507244
ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-phenoxycarbonylamino]acetate
CID 3068002
2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-methylpentanamide
CID 78773150

Frequently Asked Questions

What is the IUPAC name of [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid?
The IUPAC name of [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid (CID 70524336) is [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid.
What is the SMILES notation for [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid?
The canonical SMILES for [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid is CCOP(=S)(OCC)N(C(C)CC)S(=O)CN(C(=O)O)c1cccc2c1OC(C)(C)C2.
What is the InChIKey of [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid?
The InChIKey is IVNPJEUWPWCSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N2O6PS2/c1-7-15(4)22(29(30,26-8-2)27-9-3)31(25)14-21(19(23)24)17-12-10-11-16-13-20(5,6)28-18(16)17/h10-12,15H,7-9,13-14H2,1-6H3,(H,23,24).
What are the key properties of [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid?
[butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid has a molecular weight of 492.60 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [butan-2-yl(diethoxyphosphinothioyl)sulfinamoyl]methyl-(2,2-dimethyl-3H-1-benzofuran-7-yl)carbamic acid is sourced from PubChem (CID 70524336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).