tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

C16H21N3O2S — CID 122580752

IUPACtert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCSc1ccc2c3c([nH]c2n1)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-7-12-11(9-19)10-5-6-13(22-4)18-14(10)17-12/h5-6H,7-9H2,1-4H3,(H,17,18)
InChIKeyOHVHAHXJCDOZHK-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.58
Rot. Bonds1

About tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate

tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (PubChem CID 122580752) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
PubChem CID122580752
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
SMILESCSc1ccc2c3c([nH]c2n1)CCN(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-7-12-11(9-19)10-5-6-13(22-4)18-14(10)17-12/h5-6H,7-9H2,1-4H3,(H,17,18)
InChIKeyOHVHAHXJCDOZHK-UHFFFAOYSA-N
XLogP3.58
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate with MolForge

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Related Compounds

tert-butyl 12-(4-phenoxyanilino)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 46843517
tert-butyl 2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate
CID 11499967
tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 59315897
tert-butyl 8-(4,4-difluoropiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 68591101
tert-butyl 3-(cyclopropylamino)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 83866831
tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 162388693
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 169145324
tert-butyl 10,11-dichloro-13-(1-methylpyrazol-3-yl)-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 155117362
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 2-tert-butyl-4-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66616460
tert-butyl 7,9-bis(methylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 69206345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The IUPAC name of tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate (CID 122580752) is tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate.
What is the SMILES notation for tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The canonical SMILES for tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is CSc1ccc2c3c([nH]c2n1)CCN(C(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
The InChIKey is OHVHAHXJCDOZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)21-15(20)19-8-7-12-11(9-19)10-5-6-13(22-4)18-14(10)17-12/h5-6H,7-9H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate?
tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate is sourced from PubChem (CID 122580752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).