ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate

C23H22O4S — CID 70686137

IUPACethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3
InChIInChI=1S/C23H22O4S/c1-2-26-19(24)14-13-17-21(15-9-5-3-6-10-15)27-23(25)20-16-11-7-4-8-12-18(16)28-22(17)20/h3,5-6,9-10,13-14H,2,4,7-8,11-12H2,1H3/b14-13+
InChIKeyHDIVSJSYIIKXRC-BUHFOSPRSA-N
MW394.49 g/mol
LogP5.37
Rot. Bonds4

About ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate

ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate (PubChem CID 70686137) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate
PubChem CID70686137
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Nameethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3
InChIInChI=1S/C23H22O4S/c1-2-26-19(24)14-13-17-21(15-9-5-3-6-10-15)27-23(25)20-16-11-7-4-8-12-18(16)28-22(17)20/h3,5-6,9-10,13-14H,2,4,7-8,11-12H2,1H3/b14-13+
InChIKeyHDIVSJSYIIKXRC-BUHFOSPRSA-N
XLogP5.37
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate (CID 70686137) is ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate is CCOC(=O)/C=C/c1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3.
What is the InChIKey of ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate?
The InChIKey is HDIVSJSYIIKXRC-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H22O4S/c1-2-26-19(24)14-13-17-21(15-9-5-3-6-10-15)27-23(25)20-16-11-7-4-8-12-18(16)28-22(17)20/h3,5-6,9-10,13-14H,2,4,7-8,11-12H2,1H3/b14-13+.
What are the key properties of ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate?
ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate has a molecular weight of 394.49 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-oxo-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-6-yl)prop-2-enoate is sourced from PubChem (CID 70686137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).