[ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate

C26H28N2O6S3 — CID 87483203

IUPAC[ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON(CC)C(=O)Sc1ccc(Sc2ccc(SC(=O)N(CC)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C26H28N2O6S3/c1-7-27(33-23(29)17(3)4)25(31)36-21-13-9-19(10-14-21)35-20-11-15-22(16-12-20)37-26(32)28(8-2)34-24(30)18(5)6/h9-16H,3,5,7-8H2,1-2,4,6H3
InChIKeyINGQDIJBJXCGQF-UHFFFAOYSA-N
MW560.72 g/mol
LogP6.97
Rot. Bonds8

About [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate

[ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate (PubChem CID 87483203) has the molecular formula C26H28N2O6S3 and a molecular weight of 560.72 g/mol. Its IUPAC name is [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate
PubChem CID87483203
Molecular FormulaC26H28N2O6S3
Molecular Weight560.72 g/mol
Exact Mass560.11
IUPAC Name[ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON(CC)C(=O)Sc1ccc(Sc2ccc(SC(=O)N(CC)OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C26H28N2O6S3/c1-7-27(33-23(29)17(3)4)25(31)36-21-13-9-19(10-14-21)35-20-11-15-22(16-12-20)37-26(32)28(8-2)34-24(30)18(5)6/h9-16H,3,5,7-8H2,1-2,4,6H3
InChIKeyINGQDIJBJXCGQF-UHFFFAOYSA-N
XLogP6.97
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate?
The IUPAC name of [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate (CID 87483203) is [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate.
What is the SMILES notation for [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate?
The canonical SMILES for [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate is C=C(C)C(=O)ON(CC)C(=O)Sc1ccc(Sc2ccc(SC(=O)N(CC)OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate?
The InChIKey is INGQDIJBJXCGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S3/c1-7-27(33-23(29)17(3)4)25(31)36-21-13-9-19(10-14-21)35-20-11-15-22(16-12-20)37-26(32)28(8-2)34-24(30)18(5)6/h9-16H,3,5,7-8H2,1-2,4,6H3.
What are the key properties of [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate?
[ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate has a molecular weight of 560.72 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[4-[4-[ethyl(2-methylprop-2-enoyloxy)carbamoyl]sulfanylphenyl]sulfanylphenyl]sulfanylcarbonylamino] 2-methylprop-2-enoate is sourced from PubChem (CID 87483203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).