methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate

C23H21ClNO2PS — CID 23643726

IUPACmethyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NP(=S)(c1ccccc1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C23H21ClNO2PS/c1-17(23(26)27-2)22(20-15-9-10-16-21(20)24)25-28(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,22H,1H2,2H3,(H,25,29)
InChIKeyZGFBGXKASGERLZ-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.75
Rot. Bonds7

About methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate

methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate (PubChem CID 23643726) has the molecular formula C23H21ClNO2PS and a molecular weight of 441.92 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate
PubChem CID23643726
Molecular FormulaC23H21ClNO2PS
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC Namemethyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NP(=S)(c1ccccc1)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C23H21ClNO2PS/c1-17(23(26)27-2)22(20-15-9-10-16-21(20)24)25-28(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,22H,1H2,2H3,(H,25,29)
InChIKeyZGFBGXKASGERLZ-UHFFFAOYSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.75
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

3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one
CID 23643632
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[(S)-(2-chlorophenyl)-(2,3-dioxoindol-1-yl)methyl]prop-2-enoate
CID 102591556
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
(2R)-2-(2-chlorophenyl)-2-methoxyacetic acid
CID 91331586
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315159
methyl 2-(2-chlorophenyl)-2-(ethylamino)acetate;hydrochloride
CID 141289381
(2R)-2-amino-2-(2-chlorophenyl)acetic acid;(2R)-2-(2-chlorophenyl)-2-(methoxycarbonylamino)acetic acid
CID 159886454
(2R)-2-(but-3-en-2-ylcarbamoylamino)-2-(2-chlorophenyl)acetic acid
CID 107316144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate (CID 23643726) is methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate is C=C(C(=O)OC)C(NP(=S)(c1ccccc1)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate?
The InChIKey is ZGFBGXKASGERLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClNO2PS/c1-17(23(26)27-2)22(20-15-9-10-16-21(20)24)25-28(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,22H,1H2,2H3,(H,25,29).
What are the key properties of methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate?
methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate has a molecular weight of 441.92 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate is sourced from PubChem (CID 23643726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).