14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione

C19H18N2O5S2 — CID 18859762

IUPAC14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
SMILESO=C1Oc2ccccc2C2c3sc(=O)n(CC(=O)N4CCOCC4)c3SCC12
InChIInChI=1S/C19H18N2O5S2/c22-14(20-5-7-25-8-6-20)9-21-17-16(28-19(21)24)15-11-3-1-2-4-13(11)26-18(23)12(15)10-27-17/h1-4,12,15H,5-10H2
InChIKeyIFWTVFYISGYPCF-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.54
Rot. Bonds2

About 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione

14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione (PubChem CID 18859762) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione.

Molecular Properties

Compound Name14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
PubChem CID18859762
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC Name14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
SMILESO=C1Oc2ccccc2C2c3sc(=O)n(CC(=O)N4CCOCC4)c3SCC12
InChIInChI=1S/C19H18N2O5S2/c22-14(20-5-7-25-8-6-20)9-21-17-16(28-19(21)24)15-11-3-1-2-4-13(11)26-18(23)12(15)10-27-17/h1-4,12,15H,5-10H2
InChIKeyIFWTVFYISGYPCF-UHFFFAOYSA-N
XLogP1.54
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
The IUPAC name of 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione (CID 18859762) is 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione.
What is the SMILES notation for 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
The canonical SMILES for 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione is O=C1Oc2ccccc2C2c3sc(=O)n(CC(=O)N4CCOCC4)c3SCC12.
What is the InChIKey of 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
The InChIKey is IFWTVFYISGYPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c22-14(20-5-7-25-8-6-20)9-21-17-16(28-19(21)24)15-11-3-1-2-4-13(11)26-18(23)12(15)10-27-17/h1-4,12,15H,5-10H2.
What are the key properties of 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione has a molecular weight of 418.50 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-morpholin-4-yl-2-oxoethyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione is sourced from PubChem (CID 18859762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).