methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate

C19H21NO2S — CID 54428106

IUPACmethyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)c1ccccc1SCc1ccccc1
InChIInChI=1S/C19H21NO2S/c1-20(2)13-17(19(21)22-3)16-11-7-8-12-18(16)23-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3
InChIKeyWFOBQABUZIMNMH-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.05
Rot. Bonds6

About methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate

methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 54428106) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate
PubChem CID54428106
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Namemethyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)c1ccccc1SCc1ccccc1
InChIInChI=1S/C19H21NO2S/c1-20(2)13-17(19(21)22-3)16-11-7-8-12-18(16)23-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3
InChIKeyWFOBQABUZIMNMH-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methoxy-2-[2-[(3-methoxyphenyl)methylsulfanyl]phenyl]prop-2-enoate
CID 54433299
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
CID 67827577
1-(2-benzylsulfanylphenyl)propan-1-one
CID 112677640
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
(E)-2-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 18650173
2-benzylsulfanyl-N-ethylbenzamide
CID 894590
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide
CID 19062812
3-(dimethylamino)propyl 2-benzylsulfanylbenzoate;hydrochloride
CID 138397952
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
2-amino-3-benzylsulfanylbenzamide
CID 113333393
2-benzylsulfanyl-N-cyclopropylbenzamide
CID 41455363

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate (CID 54428106) is methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate is COC(=O)C(=CN(C)C)c1ccccc1SCc1ccccc1.
What is the InChIKey of methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is WFOBQABUZIMNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-20(2)13-17(19(21)22-3)16-11-7-8-12-18(16)23-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3.
What are the key properties of methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate?
methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 327.45 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 54428106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).