3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one

C24H26N4OS2 — CID 23818616

IUPAC3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one
SMILESO=c1c2nnc(SCc3ccccc3)n2c2c3c(sc2n1C1CCCCC1)CCCC3
InChIInChI=1S/C24H26N4OS2/c29-22-21-25-26-24(30-15-16-9-3-1-4-10-16)28(21)20-18-13-7-8-14-19(18)31-23(20)27(22)17-11-5-2-6-12-17/h1,3-4,9-10,17H,2,5-8,11-15H2
InChIKeyUZLIMTOYNDQRMB-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.78
Rot. Bonds4

About 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one

3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one (PubChem CID 23818616) has the molecular formula C24H26N4OS2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one.

Molecular Properties

Compound Name3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one
PubChem CID23818616
Molecular FormulaC24H26N4OS2
Molecular Weight450.63 g/mol
Exact Mass450.15
IUPAC Name3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one
SMILESO=c1c2nnc(SCc3ccccc3)n2c2c3c(sc2n1C1CCCCC1)CCCC3
InChIInChI=1S/C24H26N4OS2/c29-22-21-25-26-24(30-15-16-9-3-1-4-10-16)28(21)20-18-13-7-8-14-19(18)31-23(20)27(22)17-11-5-2-6-12-17/h1,3-4,9-10,17H,2,5-8,11-15H2
InChIKeyUZLIMTOYNDQRMB-UHFFFAOYSA-N
XLogP5.78
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one?
The IUPAC name of 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one (CID 23818616) is 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one.
What is the SMILES notation for 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one?
The canonical SMILES for 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one is O=c1c2nnc(SCc3ccccc3)n2c2c3c(sc2n1C1CCCCC1)CCCC3.
What is the InChIKey of 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one?
The InChIKey is UZLIMTOYNDQRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS2/c29-22-21-25-26-24(30-15-16-9-3-1-4-10-16)28(21)20-18-13-7-8-14-19(18)31-23(20)27(22)17-11-5-2-6-12-17/h1,3-4,9-10,17H,2,5-8,11-15H2.
What are the key properties of 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one?
3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one has a molecular weight of 450.63 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-8-cyclohexyl-10-thia-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),3,5,11(16)-tetraen-7-one is sourced from PubChem (CID 23818616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).