2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid

C26H33NO3S2 — CID 18755063

IUPAC2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSCCCSc1ccc(C(=O)C(CC)(Cc2ccccc2)N(C)C)cc1)C(=O)O
InChIInChI=1S/C26H33NO3S2/c1-5-26(27(3)4,18-21-10-7-6-8-11-21)24(28)22-12-14-23(15-13-22)32-17-9-16-31-19-20(2)25(29)30/h6-8,10-15H,2,5,9,16-19H2,1,3-4H3,(H,29,30)
InChIKeyQNXUBGOXYYXHOL-UHFFFAOYSA-N
MW471.69 g/mol
LogP5.68
Rot. Bonds14

About 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid

2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid (PubChem CID 18755063) has the molecular formula C26H33NO3S2 and a molecular weight of 471.69 g/mol. Its IUPAC name is 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
PubChem CID18755063
Molecular FormulaC26H33NO3S2
Molecular Weight471.69 g/mol
Exact Mass471.19
IUPAC Name2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
SMILESC=C(CSCCCSc1ccc(C(=O)C(CC)(Cc2ccccc2)N(C)C)cc1)C(=O)O
InChIInChI=1S/C26H33NO3S2/c1-5-26(27(3)4,18-21-10-7-6-8-11-21)24(28)22-12-14-23(15-13-22)32-17-9-16-31-19-20(2)25(29)30/h6-8,10-15H,2,5,9,16-19H2,1,3-4H3,(H,29,30)
InChIKeyQNXUBGOXYYXHOL-UHFFFAOYSA-N
XLogP5.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[3-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid
CID 18755071
2-benzyl-2-(dimethylamino)-1-[4-(4-ethylpiperazin-1-yl)phenyl]butan-1-one
CID 155346752
2-benzyl-2-(dimethylamino)-1,3-diphenylpropan-1-one
CID 19049414
2-benzyl-2-(dimethylamino)-1-[4-(2-hydroxyethoxy)phenyl]butan-1-one;methane
CID 158870745
2-benzyl-2-(dimethylamino)-1-(4-fluorophenyl)butan-1-one;1,1-dichloroethane
CID 158663548
2-benzyl-2-(dimethylamino)-1-[4-(3-methoxypropylamino)phenyl]butan-1-one
CID 19049465
2-benzyl-2-(dimethylamino)-1-[4-[2-ethoxyethyl(methyl)amino]phenyl]butan-1-one
CID 139417323
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;2-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 161064034
3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanal
CID 138623146
2-benzyl-2-(dimethylamino)-3-phenylpropanoic acid
CID 43803058
2-benzyl-2-(dimethylamino)-3-(4-methylsulfanylphenyl)-1-(4-morpholin-4-ylphenyl)propan-1-one
CID 152691568
1-[4-[4-acetyl-2-(3-methoxypropyl)pyrrol-2-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one
CID 57323188

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid?
The IUPAC name of 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid (CID 18755063) is 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid.
What is the SMILES notation for 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid?
The canonical SMILES for 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid is C=C(CSCCCSc1ccc(C(=O)C(CC)(Cc2ccccc2)N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid?
The InChIKey is QNXUBGOXYYXHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3S2/c1-5-26(27(3)4,18-21-10-7-6-8-11-21)24(28)22-12-14-23(15-13-22)32-17-9-16-31-19-20(2)25(29)30/h6-8,10-15H,2,5,9,16-19H2,1,3-4H3,(H,29,30).
What are the key properties of 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid?
2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid has a molecular weight of 471.69 g/mol, XLogP of 5.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]sulfanylpropylsulfanylmethyl]prop-2-enoic acid is sourced from PubChem (CID 18755063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).