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

C20H26N4OS — CID 142735862

IUPAC13-tert-butyl-7-cyclopentyl-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(C2CCCC2)c2nncn32)C1
InChIInChI=1S/C20H26N4OS/c1-20(2,3)12-8-9-14-15(10-12)26-18-16(14)17(25)24(13-6-4-5-7-13)19-22-21-11-23(18)19/h11-13H,4-10H2,1-3H3
InChIKeyVUZCMDLJPKBRBB-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.37
Rot. Bonds1

About 13-tert-butyl-7-cyclopentyl-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-cyclopentyl-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 142735862) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 13-tert-butyl-7-cyclopentyl-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-cyclopentyl-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 CID142735862
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name13-tert-butyl-7-cyclopentyl-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(C2CCCC2)c2nncn32)C1
InChIInChI=1S/C20H26N4OS/c1-20(2,3)12-8-9-14-15(10-12)26-18-16(14)17(25)24(13-6-4-5-7-13)19-22-21-11-23(18)19/h11-13H,4-10H2,1-3H3
InChIKeyVUZCMDLJPKBRBB-UHFFFAOYSA-N
XLogP4.37
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-tert-butyl-7-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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 142735862) is 13-tert-butyl-7-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C2CCCC2)c2nncn32)C1.
What is the InChIKey of 13-tert-butyl-7-cyclopentyl-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 VUZCMDLJPKBRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-20(2,3)12-8-9-14-15(10-12)26-18-16(14)17(25)24(13-6-4-5-7-13)19-22-21-11-23(18)19/h11-13H,4-10H2,1-3H3.
What are the key properties of 13-tert-butyl-7-cyclopentyl-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-cyclopentyl-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 370.52 g/mol, XLogP of 4.37, 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-cyclopentyl-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 142735862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).