6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

C22H22N2O2S2 — CID 54679921

IUPAC6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
SMILESCC(C)(C)C1CCc2nc3sc4c(O)cc(=O)[nH]c4c3c(-c3cccs3)c2C1
InChIInChI=1S/C22H22N2O2S2/c1-22(2,3)11-6-7-13-12(9-11)17(15-5-4-8-27-15)18-19-20(28-21(18)23-13)14(25)10-16(26)24-19/h4-5,8,10-11H,6-7,9H2,1-3H3,(H2,24,25,26)
InChIKeyQOULOHIXBFQYGE-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.72
Rot. Bonds1

About 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one

6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one (PubChem CID 54679921) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one.

Molecular Properties

Compound Name6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
PubChem CID54679921
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC Name6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one
SMILESCC(C)(C)C1CCc2nc3sc4c(O)cc(=O)[nH]c4c3c(-c3cccs3)c2C1
InChIInChI=1S/C22H22N2O2S2/c1-22(2,3)11-6-7-13-12(9-11)17(15-5-4-8-27-15)18-19-20(28-21(18)23-13)14(25)10-16(26)24-19/h4-5,8,10-11H,6-7,9H2,1-3H3,(H2,24,25,26)
InChIKeyQOULOHIXBFQYGE-UHFFFAOYSA-N
XLogP5.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
The IUPAC name of 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one (CID 54679921) is 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one.
What is the SMILES notation for 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
The canonical SMILES for 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one is CC(C)(C)C1CCc2nc3sc4c(O)cc(=O)[nH]c4c3c(-c3cccs3)c2C1.
What is the InChIKey of 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
The InChIKey is QOULOHIXBFQYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c1-22(2,3)11-6-7-13-12(9-11)17(15-5-4-8-27-15)18-19-20(28-21(18)23-13)14(25)10-16(26)24-19/h4-5,8,10-11H,6-7,9H2,1-3H3,(H2,24,25,26).
What are the key properties of 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one?
6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one has a molecular weight of 410.56 g/mol, XLogP of 5.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-15-hydroxy-9-thiophen-2-yl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one is sourced from PubChem (CID 54679921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).