2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate

C22H28N2O6S2 — CID 89394531

IUPAC2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSC(=O)CNc1ccc(C)c(NC(=O)SCCOC(=O)C(=C)C)c1
InChIInChI=1S/C22H28N2O6S2/c1-14(2)20(26)29-8-10-31-19(25)13-23-17-7-6-16(5)18(12-17)24-22(28)32-11-9-30-21(27)15(3)4/h6-7,12,23H,1,3,8-11,13H2,2,4-5H3,(H,24,28)
InChIKeyXQYXQKCQFYKGPH-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.17
Rot. Bonds12

About 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate

2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate (PubChem CID 89394531) has the molecular formula C22H28N2O6S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate
PubChem CID89394531
Molecular FormulaC22H28N2O6S2
Molecular Weight480.61 g/mol
Exact Mass480.14
IUPAC Name2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCSC(=O)CNc1ccc(C)c(NC(=O)SCCOC(=O)C(=C)C)c1
InChIInChI=1S/C22H28N2O6S2/c1-14(2)20(26)29-8-10-31-19(25)13-23-17-7-6-16(5)18(12-17)24-22(28)32-11-9-30-21(27)15(3)4/h6-7,12,23H,1,3,8-11,13H2,2,4-5H3,(H,24,28)
InChIKeyXQYXQKCQFYKGPH-UHFFFAOYSA-N
XLogP4.17
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate
CID 161353590
2-(4-methylanilino)ethyl 2-methylprop-2-enoate
CID 59166790
N-[2-methyl-5-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087677
2-(4-ethylanilino)ethyl 2-methylprop-2-enoate
CID 57248614
N-[5-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 54844883
N-[5-(hexylamino)-2-methylphenyl]acetamide
CID 43735857
2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 165383428
2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate
CID 121300694
[2-[[4-methyl-3-[[1-(2-methylprop-2-enoyloxy)-3-phenoxypropan-2-yl]oxycarbonylamino]phenyl]carbamoyloxy]-3-phenoxypropyl] 2-methylprop-2-enoate
CID 89215935
2-[(4-ethylphenyl)carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 155719005
N-[5-[[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]amino]-2-methylphenyl]acetamide
CID 60536365
4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
CID 18668282

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate (CID 89394531) is 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCSC(=O)CNc1ccc(C)c(NC(=O)SCCOC(=O)C(=C)C)c1.
What is the InChIKey of 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate?
The InChIKey is XQYXQKCQFYKGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S2/c1-14(2)20(26)29-8-10-31-19(25)13-23-17-7-6-16(5)18(12-17)24-22(28)32-11-9-30-21(27)15(3)4/h6-7,12,23H,1,3,8-11,13H2,2,4-5H3,(H,24,28).
What are the key properties of 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate?
2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate has a molecular weight of 480.61 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89394531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).