2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C30H27N3O8S2 — CID 127039969

IUPAC2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIInChI=1S/C30H27N3O8S2/c1-20(34)40-26-15-9-22(19-27(26)41-21(2)35)10-16-28(36)39-17-18-42-30-31-29(33(32-30)24-7-5-4-6-8-24)23-11-13-25(14-12-23)43(3,37)38/h4-16,19H,17-18H2,1-3H3/b16-10+
InChIKeyYFLAPSGWFZRDPH-MHWRWJLKSA-N
MW621.69 g/mol
LogP4.54
Rot. Bonds11

About 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 127039969) has the molecular formula C30H27N3O8S2 and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID127039969
Molecular FormulaC30H27N3O8S2
Molecular Weight621.69 g/mol
Exact Mass621.12
IUPAC Name2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIInChI=1S/C30H27N3O8S2/c1-20(34)40-26-15-9-22(19-27(26)41-21(2)35)10-16-28(36)39-17-18-42-30-31-29(33(32-30)24-7-5-4-6-8-24)23-11-13-25(14-12-23)43(3,37)38/h4-16,19H,17-18H2,1-3H3/b16-10+
InChIKeyYFLAPSGWFZRDPH-MHWRWJLKSA-N
XLogP4.54
TPSA143.75 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 127039969) is 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O.
What is the InChIKey of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is YFLAPSGWFZRDPH-MHWRWJLKSA-N. The full InChI is InChI=1S/C30H27N3O8S2/c1-20(34)40-26-15-9-22(19-27(26)41-21(2)35)10-16-28(36)39-17-18-42-30-31-29(33(32-30)24-7-5-4-6-8-24)23-11-13-25(14-12-23)43(3,37)38/h4-16,19H,17-18H2,1-3H3/b16-10+.
What are the key properties of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 621.69 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 127039969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).