methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate

C24H21ClNO3PS — CID 54753176

IUPACmethyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1Oc2c(Cl)cccc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClNO3PS/c1-28-22(27)16-15-21-23(19-13-8-14-20(25)24(19)29-21)26-30(31,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-16,21,23H,1H3,(H,26,31)/b16-15+/t21-,23+/m0/s1
InChIKeyDCIRCSZCLTZTBU-YKBCBSFJSA-N
MW469.93 g/mol
LogP4.51
Rot. Bonds6

About methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate

methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate (PubChem CID 54753176) has the molecular formula C24H21ClNO3PS and a molecular weight of 469.93 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
PubChem CID54753176
Molecular FormulaC24H21ClNO3PS
Molecular Weight469.93 g/mol
Exact Mass469.07
IUPAC Namemethyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1Oc2c(Cl)cccc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21ClNO3PS/c1-28-22(27)16-15-21-23(19-13-8-14-20(25)24(19)29-21)26-30(31,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-16,21,23H,1H3,(H,26,31)/b16-15+/t21-,23+/m0/s1
InChIKeyDCIRCSZCLTZTBU-YKBCBSFJSA-N
XLogP4.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.51
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

[(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone
CID 54751780
ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 54753354
methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
methyl (E)-3-[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enoate
CID 10940093
dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate
CID 139063258
methyl (E)-3-[(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxiran-2-yl]prop-2-enoate
CID 15807828
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
methyl (E)-3-[(1R,2S)-2-phenylcyclopropyl]prop-2-enoate
CID 11310192
methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
CID 91478787
methyl (E)-3-[(4S,5S)-2-oxo-5-(phenylmethoxymethyl)-1,3,2-dioxathiolan-4-yl]prop-2-enoate
CID 10380794
methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
CID 46934011
dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
CID 13146086

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate (CID 54753176) is methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1Oc2c(Cl)cccc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
The InChIKey is DCIRCSZCLTZTBU-YKBCBSFJSA-N. The full InChI is InChI=1S/C24H21ClNO3PS/c1-28-22(27)16-15-21-23(19-13-8-14-20(25)24(19)29-21)26-30(31,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-16,21,23H,1H3,(H,26,31)/b16-15+/t21-,23+/m0/s1.
What are the key properties of methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate has a molecular weight of 469.93 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate is sourced from PubChem (CID 54753176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).