3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C26H24N4O2S2 — CID 15992856

IUPAC3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)COC(C)(C)C4)cc1
InChIInChI=1S/C26H24N4O2S2/c1-16-9-11-18(12-10-16)29-22(31)21-19-13-26(2,3)32-14-20(19)34-23(21)30-24(29)27-28-25(30)33-15-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3
InChIKeyJIHZUMAFMCPFBU-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.55
Rot. Bonds4

About 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 15992856) has the molecular formula C26H24N4O2S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 Name3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 CID15992856
Molecular FormulaC26H24N4O2S2
Molecular Weight488.64 g/mol
Exact Mass488.13
IUPAC Name3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)COC(C)(C)C4)cc1
InChIInChI=1S/C26H24N4O2S2/c1-16-9-11-18(12-10-16)29-22(31)21-19-13-26(2,3)32-14-20(19)34-23(21)30-24(29)27-28-25(30)33-15-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3
InChIKeyJIHZUMAFMCPFBU-UHFFFAOYSA-N
XLogP5.55
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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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Related Compounds

12,12-dimethyl-3-methylsulfanyl-7-phenyl-13-oxa-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 1097647
3-(3-chlorobut-2-enylsulfanyl)-12,12-dimethyl-7-(3-methylphenyl)-13-oxa-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 3803372
7,12,12-trimethyl-3-phenacylsulfanyl-13-oxa-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 658145
3-butylsulfanyl-12,12-dimethyl-7-(2-phenylethyl)-13-oxa-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 660365
12,12-dimethyl-7-(2-phenylethyl)-3-prop-2-enylsulfanyl-13-oxa-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 660767
3,8-bis[(2-chlorophenyl)methylsulfanyl]-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,9,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 4519882
7-(4-methylphenyl)-3-prop-2-enylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 6618053
6,12,12-trimethyl-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 658009
7-(4-fluorophenyl)-12,12-dimethyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-triene-3,8-dione
CID 175667102
3-benzylsulfanyl-7-(3-chlorophenyl)-13-methyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2012673
(13S)-13-methyl-7-phenyl-3-[(4-propan-2-yloxyphenyl)methylsulfanyl]-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 2718234
3-[(3,4-dichlorophenyl)methylsulfanyl]-13-methyl-7-phenyl-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 3821503

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 15992856) is 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCc5ccccc5)nnc23)COC(C)(C)C4)cc1.
What is the InChIKey of 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 JIHZUMAFMCPFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S2/c1-16-9-11-18(12-10-16)29-22(31)21-19-13-26(2,3)32-14-20(19)34-23(21)30-24(29)27-28-25(30)33-15-17-7-5-4-6-8-17/h4-12H,13-15H2,1-3H3.
What are the key properties of 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 488.64 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-12,12-dimethyl-7-(4-methylphenyl)-13-oxa-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 15992856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).