11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one

C22H13N3O3S — CID 132517696

IUPAC11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one
SMILESCOc1ccccc1-c1nc2c3ccccc3oc2c2nc3sccn3c(=O)c12
InChIInChI=1S/C22H13N3O3S/c1-27-14-8-4-2-6-12(14)17-16-19(24-22-25(21(16)26)10-11-29-22)20-18(23-17)13-7-3-5-9-15(13)28-20/h2-11H,1H3
InChIKeyVYHYEMGQODKABD-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.88
Rot. Bonds2

About 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one

11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one (PubChem CID 132517696) has the molecular formula C22H13N3O3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one.

Molecular Properties

Compound Name11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one
PubChem CID132517696
Molecular FormulaC22H13N3O3S
Molecular Weight399.43 g/mol
Exact Mass399.07
IUPAC Name11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one
SMILESCOc1ccccc1-c1nc2c3ccccc3oc2c2nc3sccn3c(=O)c12
InChIInChI=1S/C22H13N3O3S/c1-27-14-8-4-2-6-12(14)17-16-19(24-22-25(21(16)26)10-11-29-22)20-18(23-17)13-7-3-5-9-15(13)28-20/h2-11H,1H3
InChIKeyVYHYEMGQODKABD-UHFFFAOYSA-N
XLogP4.88
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one?
The IUPAC name of 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one (CID 132517696) is 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one.
What is the SMILES notation for 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one?
The canonical SMILES for 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one is COc1ccccc1-c1nc2c3ccccc3oc2c2nc3sccn3c(=O)c12.
What is the InChIKey of 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one?
The InChIKey is VYHYEMGQODKABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O3S/c1-27-14-8-4-2-6-12(14)17-16-19(24-22-25(21(16)26)10-11-29-22)20-18(23-17)13-7-3-5-9-15(13)28-20/h2-11H,1H3.
What are the key properties of 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one?
11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one has a molecular weight of 399.43 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyphenyl)-20-oxa-5-thia-3,8,12-triazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2(10),3,6,11,14,16,18-octaen-9-one is sourced from PubChem (CID 132517696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).