(2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one

C24H21BrNO2PS — CID 134948028

IUPAC(2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one
SMILESC[C@](NP(=S)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)[C@H]1C=CC(=O)O1
InChIInChI=1S/C24H21BrNO2PS/c1-24(22-16-17-23(27)28-22,18-12-14-19(25)15-13-18)26-29(30,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,22H,1H3,(H,26,30)/t22-,24+/m1/s1
InChIKeyPGTCXKDYGJPTQT-VWNXMTODSA-N
MW498.38 g/mol
LogP4.78
Rot. Bonds6

About (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one

(2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one (PubChem CID 134948028) has the molecular formula C24H21BrNO2PS and a molecular weight of 498.38 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one
PubChem CID134948028
Molecular FormulaC24H21BrNO2PS
Molecular Weight498.38 g/mol
Exact Mass497.02
IUPAC Name(2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one
SMILESC[C@](NP(=S)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)[C@H]1C=CC(=O)O1
InChIInChI=1S/C24H21BrNO2PS/c1-24(22-16-17-23(27)28-22,18-12-14-19(25)15-13-18)26-29(30,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,22H,1H3,(H,26,30)/t22-,24+/m1/s1
InChIKeyPGTCXKDYGJPTQT-VWNXMTODSA-N
XLogP4.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1R)-1-(diphenylphosphorylamino)-1-thiophen-2-ylethyl]-2H-furan-5-one
CID 134952821
2-[1-diphenylphosphinothioyl-1-(3-methylphenyl)ethyl]-2H-furan-5-one
CID 102528741
(2S)-2-[(1R)-1-(4-chlorophenyl)-1-(diphenylphosphorylamino)ethyl]-4-methyl-2H-furan-5-one
CID 102494360
(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile
CID 102391094
(1R)-1-dimethoxyphosphoryl-N-diphenylphosphinothioyl-1-phenylethanamine
CID 74763188
(2R)-2-[(1R)-1-diethoxyphosphoryl-1-hydroxyethyl]-2H-furan-5-one
CID 56590637
2-(2-methylnonan-2-yl)-2H-furan-5-one
CID 129257118
(2S)-2-[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671653
4-(4-bromophenyl)-5-phenyloxolan-2-one
CID 144706057
2-anilino-2-(4-bromophenyl)propanoic acid
CID 60990809
4-bromo-N-(2-phenylpropan-2-yl)benzamide
CID 47444769
methyl 2-[(2S,3R)-5-bromo-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
CID 46934011

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one (CID 134948028) is (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one is C[C@](NP(=S)(c1ccccc1)c1ccccc1)(c1ccc(Br)cc1)[C@H]1C=CC(=O)O1.
What is the InChIKey of (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one?
The InChIKey is PGTCXKDYGJPTQT-VWNXMTODSA-N. The full InChI is InChI=1S/C24H21BrNO2PS/c1-24(22-16-17-23(27)28-22,18-12-14-19(25)15-13-18)26-29(30,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-17,22H,1H3,(H,26,30)/t22-,24+/m1/s1.
What are the key properties of (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one?
(2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one has a molecular weight of 498.38 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-(4-bromophenyl)-1-(diphenylphosphinothioylamino)ethyl]-2H-furan-5-one is sourced from PubChem (CID 134948028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).