11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C22H20N2O3S — CID 2930149

IUPAC11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1OC
InChIInChI=1S/C22H20N2O3S/c1-26-17-9-5-8-16(21(17)27-2)20-15-11-10-13-6-3-4-7-14(13)19(15)23-22-24(20)18(25)12-28-22/h3-9,20H,10-12H2,1-2H3
InChIKeyKFOZQTDVWJHDBM-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.05
Rot. Bonds3

About 11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 2930149) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 11-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID2930149
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESCOc1cccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1OC
InChIInChI=1S/C22H20N2O3S/c1-26-17-9-5-8-16(21(17)27-2)20-15-11-10-13-6-3-4-7-14(13)19(15)23-22-24(20)18(25)12-28-22/h3-9,20H,10-12H2,1-2H3
InChIKeyKFOZQTDVWJHDBM-UHFFFAOYSA-N
XLogP4.05
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 2930149) is 11-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cccc(C2C3=C(N=C4SCC(=O)N42)c2ccccc2CC3)c1OC.
What is the InChIKey of 11-(2,3-dimethoxyphenyl)-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 KFOZQTDVWJHDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-26-17-9-5-8-16(21(17)27-2)20-15-11-10-13-6-3-4-7-14(13)19(15)23-22-24(20)18(25)12-28-22/h3-9,20H,10-12H2,1-2H3.
What are the key properties of 11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
11-(2,3-dimethoxyphenyl)-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 392.48 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dimethoxyphenyl)-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 2930149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).