11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C21H18N2O2S — CID 661335

IUPAC11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1ccccc1C1C2=C(N=C3SCC(=O)N31)c1ccccc1CC2
InChIInChI=1S/C21H18N2O2S/c1-25-17-9-5-4-8-15(17)20-16-11-10-13-6-2-3-7-14(13)19(16)22-21-23(20)18(24)12-26-21/h2-9,20H,10-12H2,1H3
InChIKeyHIULRVKUSDLFNR-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.04
Rot. Bonds2

About 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 661335) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID661335
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1ccccc1C1C2=C(N=C3SCC(=O)N31)c1ccccc1CC2
InChIInChI=1S/C21H18N2O2S/c1-25-17-9-5-4-8-15(17)20-16-11-10-13-6-2-3-7-14(13)19(16)22-21-23(20)18(24)12-26-21/h2-9,20H,10-12H2,1H3
InChIKeyHIULRVKUSDLFNR-UHFFFAOYSA-N
XLogP4.04
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 661335) is 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccccc1C1C2=C(N=C3SCC(=O)N31)c1ccccc1CC2.
What is the InChIKey of 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is HIULRVKUSDLFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-25-17-9-5-4-8-15(17)20-16-11-10-13-6-2-3-7-14(13)19(16)22-21-23(20)18(24)12-26-21/h2-9,20H,10-12H2,1H3.
What are the key properties of 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 362.45 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 661335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).