13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C18H22N4OS — CID 142735852

IUPAC13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)(C)C1CCc2c(sc3c2c(=O)n(C2CC2)c2nncn32)C1
InChIInChI=1S/C18H22N4OS/c1-18(2,3)10-4-7-12-13(8-10)24-16-14(12)15(23)22(11-5-6-11)17-20-19-9-21(16)17/h9-11H,4-8H2,1-3H3
InChIKeyALJKYLKXEBEQDJ-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.59
Rot. Bonds1

About 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 142735852) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID142735852
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)(C)C1CCc2c(sc3c2c(=O)n(C2CC2)c2nncn32)C1
InChIInChI=1S/C18H22N4OS/c1-18(2,3)10-4-7-12-13(8-10)24-16-14(12)15(23)22(11-5-6-11)17-20-19-9-21(16)17/h9-11H,4-8H2,1-3H3
InChIKeyALJKYLKXEBEQDJ-UHFFFAOYSA-N
XLogP3.59
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 142735852) is 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CC(C)(C)C1CCc2c(sc3c2c(=O)n(C2CC2)c2nncn32)C1.
What is the InChIKey of 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is ALJKYLKXEBEQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-18(2,3)10-4-7-12-13(8-10)24-16-14(12)15(23)22(11-5-6-11)17-20-19-9-21(16)17/h9-11H,4-8H2,1-3H3.
What are the key properties of 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 342.47 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-7-cyclopropyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 142735852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).