2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate

C20H27NO4S — CID 23325645

IUPAC2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C20H27NO4S/c1-15(2)19(23)25-13-14-26-17-7-5-16(6-8-17)18(22)20(3,4)21-9-11-24-12-10-21/h5-8H,1,9-14H2,2-4H3
InChIKeyPNFYUBANGAKTBF-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.19
Rot. Bonds8

About 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate

2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate (PubChem CID 23325645) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
PubChem CID23325645
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Name2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C20H27NO4S/c1-15(2)19(23)25-13-14-26-17-7-5-16(6-8-17)18(22)20(3,4)21-9-11-24-12-10-21/h5-8H,1,9-14H2,2-4H3
InChIKeyPNFYUBANGAKTBF-UHFFFAOYSA-N
XLogP3.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
2-methyl-2-morpholin-4-yl-1-[4-(3-trimethoxysilylpropylsulfanyl)phenyl]propan-1-one
CID 58085412
2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755071
lithium;1-(4-ethylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one;hydroxide
CID 165164955
[4-(2-methyl-2-morpholin-4-ylpropanoyl)-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138517356
2-(4-hydroxyphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 57001290
2-methyl-2-morpholin-4-yl-1-[4-(1-phenylethenylsulfanyl)phenyl]propan-1-one
CID 18755073
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid
CID 118136936
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate (CID 23325645) is 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.
What is the InChIKey of 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is PNFYUBANGAKTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-15(2)19(23)25-13-14-26-17-7-5-16(6-8-17)18(22)20(3,4)21-9-11-24-12-10-21/h5-8H,1,9-14H2,2-4H3.
What are the key properties of 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate?
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 377.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23325645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).