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

C29H27N3O7S2 — CID 127040308

IUPAC2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1OC(C)=O
InChIInChI=1S/C29H27N3O7S2/c1-20(33)39-25-15-9-21(19-26(25)37-2)10-16-27(34)38-17-18-40-29-30-28(32(31-29)23-7-5-4-6-8-23)22-11-13-24(14-12-22)41(3,35)36/h4-16,19H,17-18H2,1-3H3/b16-10+
InChIKeyLFNCNQHHAWBDBV-MHWRWJLKSA-N
MW593.68 g/mol
LogP4.62
Rot. Bonds11

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

2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 127040308) has the molecular formula C29H27N3O7S2 and a molecular weight of 593.68 g/mol. Its IUPAC name is 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
PubChem CID127040308
Molecular FormulaC29H27N3O7S2
Molecular Weight593.68 g/mol
Exact Mass593.13
IUPAC Name2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1OC(C)=O
InChIInChI=1S/C29H27N3O7S2/c1-20(33)39-25-15-9-21(19-26(25)37-2)10-16-27(34)38-17-18-40-29-30-28(32(31-29)23-7-5-4-6-8-23)22-11-13-24(14-12-22)41(3,35)36/h4-16,19H,17-18H2,1-3H3/b16-10+
InChIKeyLFNCNQHHAWBDBV-MHWRWJLKSA-N
XLogP4.62
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.68
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (CID 127040308) is 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)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-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1OC(C)=O.
What is the InChIKey of 2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is LFNCNQHHAWBDBV-MHWRWJLKSA-N. The full InChI is InChI=1S/C29H27N3O7S2/c1-20(33)39-25-15-9-21(19-26(25)37-2)10-16-27(34)38-17-18-40-29-30-28(32(31-29)23-7-5-4-6-8-23)22-11-13-24(14-12-22)41(3,35)36/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-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
2-[[5-(4-methylsulfonylphenyl)-1-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 593.68 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 11 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-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 127040308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).