3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one

C24H24NO2PS — CID 23643632

IUPAC3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(NP(=S)(c1ccccc1)c1ccccc1)c1ccccc1OC
InChIInChI=1S/C24H24NO2PS/c1-18(19(2)26)24(22-16-10-11-17-23(22)27-3)25-28(29,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,24H,1H2,2-3H3,(H,25,29)
InChIKeyJYAVDACJAIHFAT-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.52
Rot. Bonds8

About 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one

3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one (PubChem CID 23643632) has the molecular formula C24H24NO2PS and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one
PubChem CID23643632
Molecular FormulaC24H24NO2PS
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC Name3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(NP(=S)(c1ccccc1)c1ccccc1)c1ccccc1OC
InChIInChI=1S/C24H24NO2PS/c1-18(19(2)26)24(22-16-10-11-17-23(22)27-3)25-28(29,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,24H,1H2,2-3H3,(H,25,29)
InChIKeyJYAVDACJAIHFAT-UHFFFAOYSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(2-methoxyphenyl)-2-(prop-1-en-2-yloxycarbonylamino)acetic acid
CID 89206089
tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate
CID 53382208
3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid
CID 116961127
2-(2-methoxyphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353700
(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
CID 129386979
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
2-(2-methoxyphenoxy)-2-oxoacetic acid
CID 14886364
2-(2-methoxyphenyl)-2-(3-methoxypropylamino)acetic acid
CID 84745991
3-(2-methoxyphenyl)-2-oxobutanoic acid
CID 70150557
N-[1-(2-methoxyphenyl)propyl]-2-methylprop-2-en-1-amine
CID 115900226
3-(2-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953394
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001

Frequently Asked Questions

What is the IUPAC name of 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one?
The IUPAC name of 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one (CID 23643632) is 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one is C=C(C(C)=O)C(NP(=S)(c1ccccc1)c1ccccc1)c1ccccc1OC.
What is the InChIKey of 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one?
The InChIKey is JYAVDACJAIHFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO2PS/c1-18(19(2)26)24(22-16-10-11-17-23(22)27-3)25-28(29,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-17,24H,1H2,2-3H3,(H,25,29).
What are the key properties of 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one?
3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one has a molecular weight of 421.50 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one is sourced from PubChem (CID 23643632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).