3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C22H26N2O2S3 — CID 2008560

IUPAC3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCOc1ccc(CSc2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)cc1
InChIInChI=1S/C22H26N2O2S3/c1-13(2)28-21-23-19(27-12-14-6-8-15(25-5)9-7-14)18-16-10-22(3,4)26-11-17(16)29-20(18)24-21/h6-9,13H,10-12H2,1-5H3
InChIKeyXQMBZPSMKNPTDJ-UHFFFAOYSA-N
MW446.66 g/mol
LogP6.34
Rot. Bonds6

About 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 2008560) has the molecular formula C22H26N2O2S3 and a molecular weight of 446.66 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID2008560
Molecular FormulaC22H26N2O2S3
Molecular Weight446.66 g/mol
Exact Mass446.12
IUPAC Name3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCOc1ccc(CSc2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)cc1
InChIInChI=1S/C22H26N2O2S3/c1-13(2)28-21-23-19(27-12-14-6-8-15(25-5)9-7-14)18-16-10-22(3,4)26-11-17(16)29-20(18)24-21/h6-9,13H,10-12H2,1-5H3
InChIKeyXQMBZPSMKNPTDJ-UHFFFAOYSA-N
XLogP6.34
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 2008560) is 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is COc1ccc(CSc2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is XQMBZPSMKNPTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S3/c1-13(2)28-21-23-19(27-12-14-6-8-15(25-5)9-7-14)18-16-10-22(3,4)26-11-17(16)29-20(18)24-21/h6-9,13H,10-12H2,1-5H3.
What are the key properties of 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 446.66 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylsulfanyl]-12,12-dimethyl-5-propan-2-ylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 2008560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).