ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate

C29H26NO3PS — CID 54753354

IUPACethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(-c3ccccc3)cccc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26NO3PS/c1-2-32-29(31)28-26(25-20-12-19-24(27(25)33-28)21-13-6-3-7-14-21)30-34(35,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20,26,28H,2H2,1H3,(H,30,35)/t26-,28+/m1/s1
InChIKeyNMFGBOJUJGPSOU-IAPPQJPRSA-N
MW499.57 g/mol
LogP5.35
Rot. Bonds7

About ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate

ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 54753354) has the molecular formula C29H26NO3PS and a molecular weight of 499.57 g/mol. Its IUPAC name is ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID54753354
Molecular FormulaC29H26NO3PS
Molecular Weight499.57 g/mol
Exact Mass499.14
IUPAC Nameethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCCOC(=O)[C@H]1Oc2c(-c3ccccc3)cccc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26NO3PS/c1-2-32-29(31)28-26(25-20-12-19-24(27(25)33-28)21-13-6-3-7-14-21)30-34(35,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20,26,28H,2H2,1H3,(H,30,35)/t26-,28+/m1/s1
InChIKeyNMFGBOJUJGPSOU-IAPPQJPRSA-N
XLogP5.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone
CID 54751780
ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
CID 25191800
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
CID 54753176
ethyl (2S,3S)-7-methyl-3-phenacyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 102479971
ethyl 3-[2-(bromomethyl)phenyl]oxirane-2-carboxylate
CID 14774128
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
ethyl 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 23561154
diethyl 1,3-dimethyl-2-(2-phenylphenyl)cyclopentane-1,3-dicarboxylate
CID 58112707
diethyl (4R,5R)-2-ethyl-2-(3-fluoro-4-phenylphenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 175751410

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate (CID 54753354) is ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate is CCOC(=O)[C@H]1Oc2c(-c3ccccc3)cccc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is NMFGBOJUJGPSOU-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H26NO3PS/c1-2-32-29(31)28-26(25-20-12-19-24(27(25)33-28)21-13-6-3-7-14-21)30-34(35,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20,26,28H,2H2,1H3,(H,30,35)/t26-,28+/m1/s1.
What are the key properties of ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate?
ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 54753354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).