ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate

C26H26NO3PS — CID 102044493

IUPACethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1Oc2ccccc2[C@@]1(C)NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26NO3PS/c1-4-29-25(28)19(2)24-26(3,22-17-11-12-18-23(22)30-24)27-31(32,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-18,24H,2,4H2,1,3H3,(H,27,32)/t24-,26+/m0/s1
InChIKeyHWPPSNRDWDKADG-AZGAKELHSA-N
MW463.54 g/mol
LogP4.42
Rot. Bonds7

About ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate

ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate (PubChem CID 102044493) has the molecular formula C26H26NO3PS and a molecular weight of 463.54 g/mol. Its IUPAC name is ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate
PubChem CID102044493
Molecular FormulaC26H26NO3PS
Molecular Weight463.54 g/mol
Exact Mass463.14
IUPAC Nameethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@@H]1Oc2ccccc2[C@@]1(C)NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26NO3PS/c1-4-29-25(28)19(2)24-26(3,22-17-11-12-18-23(22)30-24)27-31(32,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-18,24H,2,4H2,1,3H3,(H,27,32)/t24-,26+/m0/s1
InChIKeyHWPPSNRDWDKADG-AZGAKELHSA-N
XLogP4.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-3-hydroxy-3-methyl-2H-1-benzofuran-2-carboxylate
CID 15643807
ethyl spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylate
CID 71193421
ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 54753354
ethyl (E)-2-[(triphenyl-λ5-phosphanylidene)amino]but-2-enoate
CID 11143605
CID 6330936
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CID 10081635
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
ethyl 5-oxo-6aH-[1]benzofuro[3,2-c]isochromene-11a-carboxylate
CID 10335542
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl (1S,1aS,6bR)-6b-methyl-1a-phenyl-1H-cyclopropa[b][1]benzofuran-1-carboxylate
CID 10891723
ethyl 2-[phenyl(propan-2-yloxy)phosphoryl]oxyprop-2-enoate
CID 134933184
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate (CID 102044493) is ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate is C=C(C(=O)OCC)[C@@H]1Oc2ccccc2[C@@]1(C)NP(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate?
The InChIKey is HWPPSNRDWDKADG-AZGAKELHSA-N. The full InChI is InChI=1S/C26H26NO3PS/c1-4-29-25(28)19(2)24-26(3,22-17-11-12-18-23(22)30-24)27-31(32,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-18,24H,2,4H2,1,3H3,(H,27,32)/t24-,26+/m0/s1.
What are the key properties of ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate?
ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate has a molecular weight of 463.54 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R)-3-(diphenylphosphinothioylamino)-3-methyl-2H-1-benzofuran-2-yl]prop-2-enoate is sourced from PubChem (CID 102044493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).