tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate

C24H26N2O3S — CID 68896637

IUPACtert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate
SMILESCC(=O)c1c(C)nc2sc3c(c2c1-c1ccccc1)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C24H26N2O3S/c1-14-19(15(2)27)20(16-9-7-6-8-10-16)21-17-11-12-26(23(28)29-24(3,4)5)13-18(17)30-22(21)25-14/h6-10H,11-13H2,1-5H3
InChIKeyPKUNNWJXDQBUAF-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.77
Rot. Bonds2

About tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate

tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate (PubChem CID 68896637) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate
PubChem CID68896637
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Nametert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate
SMILESCC(=O)c1c(C)nc2sc3c(c2c1-c1ccccc1)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C24H26N2O3S/c1-14-19(15(2)27)20(16-9-7-6-8-10-16)21-17-11-12-26(23(28)29-24(3,4)5)13-18(17)30-22(21)25-14/h6-10H,11-13H2,1-5H3
InChIKeyPKUNNWJXDQBUAF-UHFFFAOYSA-N
XLogP5.77
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate?
The IUPAC name of tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate (CID 68896637) is tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate is CC(=O)c1c(C)nc2sc3c(c2c1-c1ccccc1)CCN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate?
The InChIKey is PKUNNWJXDQBUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-14-19(15(2)27)20(16-9-7-6-8-10-16)21-17-11-12-26(23(28)29-24(3,4)5)13-18(17)30-22(21)25-14/h6-10H,11-13H2,1-5H3.
What are the key properties of tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate?
tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-acetyl-11-methyl-13-phenyl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-5-carboxylate is sourced from PubChem (CID 68896637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).