methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate

C24H21BrNO3PS — CID 46934011

IUPACmethyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1Oc2ccc(Br)cc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21BrNO3PS/c1-16(24(27)28-2)23-22(20-15-17(25)13-14-21(20)29-23)26-30(31,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,22-23H,1H2,2H3,(H,26,31)/t22-,23+/m1/s1
InChIKeyZZXJHQOLPVNXNI-PKTZIBPZSA-N
MW514.38 g/mol
LogP4.62
Rot. Bonds6

About methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate

methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate (PubChem CID 46934011) has the molecular formula C24H21BrNO3PS and a molecular weight of 514.38 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
PubChem CID46934011
Molecular FormulaC24H21BrNO3PS
Molecular Weight514.38 g/mol
Exact Mass513.02
IUPAC Namemethyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1Oc2ccc(Br)cc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H21BrNO3PS/c1-16(24(27)28-2)23-22(20-15-17(25)13-14-21(20)29-23)26-30(31,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,22-23H,1H2,2H3,(H,26,31)/t22-,23+/m1/s1
InChIKeyZZXJHQOLPVNXNI-PKTZIBPZSA-N
XLogP4.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 54.62
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 (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate
CID 102284294
(E)-N-(5-bromo-2-cyano-2,3-dihydro-1-benzofuran-3-yl)-3-phenylprop-2-enamide
CID 89128193
methyl 2-(3-hydroxy-1,3-dihydro-2-benzofuran-1-yl)prop-2-enoate
CID 15040467
ethyl (2S,3R)-3-(diphenylphosphinothioylamino)-7-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 54753354
(9-bromo-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)-(4-methoxyphenyl)methanone
CID 3778398
ethyl (2R,3R)-6-bromo-3-phenyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 71519814
methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
CID 54753176
[(2R,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]-thiophen-2-ylmethanone
CID 54751780
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
dimethyl 2-(N-acetyl-4-bromoanilino)-3-(triphenyl-λ5-phosphanylidene)butanedioate
CID 11606938
(1S,9R)-4,12-dibromo-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 1226589

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate (CID 46934011) is methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1Oc2ccc(Br)cc2[C@H]1NP(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
The InChIKey is ZZXJHQOLPVNXNI-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H21BrNO3PS/c1-16(24(27)28-2)23-22(20-15-17(25)13-14-21(20)29-23)26-30(31,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15,22-23H,1H2,2H3,(H,26,31)/t22-,23+/m1/s1.
What are the key properties of methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate has a molecular weight of 514.38 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate is sourced from PubChem (CID 46934011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).