2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid

C21H29NO4S2 — CID 18755071

IUPAC2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSCCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C21H29NO4S2/c1-16(20(24)25)15-27-13-4-14-28-18-7-5-17(6-8-18)19(23)21(2,3)22-9-11-26-12-10-22/h5-8H,1,4,9-15H2,2-3H3,(H,24,25)
InChIKeyGHPGAKZTSLCYGA-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.84
Rot. Bonds11

About 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid

2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid (PubChem CID 18755071) has the molecular formula C21H29NO4S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
PubChem CID18755071
Molecular FormulaC21H29NO4S2
Molecular Weight423.60 g/mol
Exact Mass423.15
IUPAC Name2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSCCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1)C(=O)O
InChIInChI=1S/C21H29NO4S2/c1-16(20(24)25)15-27-13-4-14-28-18-7-5-17(6-8-18)19(23)21(2,3)22-9-11-26-12-10-22/h5-8H,1,4,9-15H2,2-3H3,(H,24,25)
InChIKeyGHPGAKZTSLCYGA-UHFFFAOYSA-N
XLogP3.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
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-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl 2-methylprop-2-enoate
CID 23325645
lithium;1-(4-ethylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one;hydroxide
CID 165164955
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
2-methyl-2-morpholin-4-yl-1-[4-(1-phenylethenylsulfanyl)phenyl]propan-1-one
CID 18755073
3-[methyl-[2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylethyl]amino]propane-1-sulfonic acid
CID 118136936
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid
CID 144999377
2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755063
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630
1-(4-butoxyphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19866996
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid?
The IUPAC name of 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid (CID 18755071) is 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid?
The canonical SMILES for 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid is C=C(CSCCCSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1)C(=O)O.
What is the InChIKey of 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid?
The InChIKey is GHPGAKZTSLCYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4S2/c1-16(20(24)25)15-27-13-4-14-28-18-7-5-17(6-8-18)19(23)21(2,3)22-9-11-26-12-10-22/h5-8H,1,4,9-15H2,2-3H3,(H,24,25).
What are the key properties of 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid?
2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid has a molecular weight of 423.60 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid is sourced from PubChem (CID 18755071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).