ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate

C27H39NO4S — CID 155806606

IUPACethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate
SMILESCCOC(=O)/C(=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1)CC(=O)N1CCSCC1
InChIInChI=1S/C27H39NO4S/c1-4-32-27(30)25(20-26(29)28-15-18-33-19-16-28)13-7-11-23(3)9-5-8-22(2)10-6-12-24-14-17-31-21-24/h9-10,13-14,17,21H,4-8,11-12,15-16,18-20H2,1-3H3/b22-10+,23-9+,25-13+
InChIKeyLSHMWZPNQQRBAL-XKVBZILTSA-N
MW473.68 g/mol
LogP6.12
Rot. Bonds13

About ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate

ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate (PubChem CID 155806606) has the molecular formula C27H39NO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate.

Molecular Properties

Compound Nameethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate
PubChem CID155806606
Molecular FormulaC27H39NO4S
Molecular Weight473.68 g/mol
Exact Mass473.26
IUPAC Nameethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate
SMILESCCOC(=O)/C(=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1)CC(=O)N1CCSCC1
InChIInChI=1S/C27H39NO4S/c1-4-32-27(30)25(20-26(29)28-15-18-33-19-16-28)13-7-11-23(3)9-5-8-22(2)10-6-12-24-14-17-31-21-24/h9-10,13-14,17,21H,4-8,11-12,15-16,18-20H2,1-3H3/b22-10+,23-9+,25-13+
InChIKeyLSHMWZPNQQRBAL-XKVBZILTSA-N
XLogP6.12
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate?
The IUPAC name of ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate (CID 155806606) is ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate.
What is the SMILES notation for ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate?
The canonical SMILES for ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate is CCOC(=O)/C(=C/CC/C(C)=C/CC/C(C)=C/CCc1ccoc1)CC(=O)N1CCSCC1.
What is the InChIKey of ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate?
The InChIKey is LSHMWZPNQQRBAL-XKVBZILTSA-N. The full InChI is InChI=1S/C27H39NO4S/c1-4-32-27(30)25(20-26(29)28-15-18-33-19-16-28)13-7-11-23(3)9-5-8-22(2)10-6-12-24-14-17-31-21-24/h9-10,13-14,17,21H,4-8,11-12,15-16,18-20H2,1-3H3/b22-10+,23-9+,25-13+.
What are the key properties of ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate?
ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate has a molecular weight of 473.68 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E,10E)-13-(furan-3-yl)-6,10-dimethyl-2-(2-oxo-2-thiomorpholin-4-ylethyl)trideca-2,6,10-trienoate is sourced from PubChem (CID 155806606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).