11-(4-methoxyphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione

C20H15NO4S2 — CID 3911750

IUPAC11-(4-methoxyphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
SMILESCOc1ccc(C2Sc3[nH]c(=O)sc3C3c4ccccc4OC(=O)C23)cc1
InChIInChI=1S/C20H15NO4S2/c1-24-11-8-6-10(7-9-11)16-15-14(17-18(26-16)21-20(23)27-17)12-4-2-3-5-13(12)25-19(15)22/h2-9,14-16H,1H3,(H,21,23)
InChIKeyRNGXRKMCDCIEIL-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.96
Rot. Bonds2

About 11-(4-methoxyphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione

11-(4-methoxyphenyl)-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 3911750) has the molecular formula C20H15NO4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-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 Name11-(4-methoxyphenyl)-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 CID3911750
Molecular FormulaC20H15NO4S2
Molecular Weight397.48 g/mol
Exact Mass397.04
IUPAC Name11-(4-methoxyphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
SMILESCOc1ccc(C2Sc3[nH]c(=O)sc3C3c4ccccc4OC(=O)C23)cc1
InChIInChI=1S/C20H15NO4S2/c1-24-11-8-6-10(7-9-11)16-15-14(17-18(26-16)21-20(23)27-17)12-4-2-3-5-13(12)25-19(15)22/h2-9,14-16H,1H3,(H,21,23)
InChIKeyRNGXRKMCDCIEIL-UHFFFAOYSA-N
XLogP3.96
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(4-methoxyphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-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 11-(4-methoxyphenyl)-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 3911750) is 11-(4-methoxyphenyl)-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 11-(4-methoxyphenyl)-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 11-(4-methoxyphenyl)-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 COc1ccc(C2Sc3[nH]c(=O)sc3C3c4ccccc4OC(=O)C23)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-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 RNGXRKMCDCIEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S2/c1-24-11-8-6-10(7-9-11)16-15-14(17-18(26-16)21-20(23)27-17)12-4-2-3-5-13(12)25-19(15)22/h2-9,14-16H,1H3,(H,21,23).
What are the key properties of 11-(4-methoxyphenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione?
11-(4-methoxyphenyl)-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 397.48 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-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 3911750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).