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

C19H26N4OS — CID 142735839

IUPAC13-tert-butyl-7-(2-methylpropyl)-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)Cn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3
InChIInChI=1S/C19H26N4OS/c1-11(2)9-22-16(24)15-13-7-6-12(19(3,4)5)8-14(13)25-17(15)23-10-20-21-18(22)23/h10-12H,6-9H2,1-5H3
InChIKeyJEDZABSECDCQEC-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.91
Rot. Bonds2

About 13-tert-butyl-7-(2-methylpropyl)-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-(2-methylpropyl)-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 142735839) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 13-tert-butyl-7-(2-methylpropyl)-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-(2-methylpropyl)-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 CID142735839
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name13-tert-butyl-7-(2-methylpropyl)-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)Cn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3
InChIInChI=1S/C19H26N4OS/c1-11(2)9-22-16(24)15-13-7-6-12(19(3,4)5)8-14(13)25-17(15)23-10-20-21-18(22)23/h10-12H,6-9H2,1-5H3
InChIKeyJEDZABSECDCQEC-UHFFFAOYSA-N
XLogP3.91
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-tert-butyl-7-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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 142735839) is 13-tert-butyl-7-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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)Cn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3.
What is the InChIKey of 13-tert-butyl-7-(2-methylpropyl)-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 JEDZABSECDCQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-11(2)9-22-16(24)15-13-7-6-12(19(3,4)5)8-14(13)25-17(15)23-10-20-21-18(22)23/h10-12H,6-9H2,1-5H3.
What are the key properties of 13-tert-butyl-7-(2-methylpropyl)-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-(2-methylpropyl)-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 358.51 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-7-(2-methylpropyl)-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 142735839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).