7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C22H22N4OS3 — CID 22333425

IUPAC7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESC=CCSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)COC(C)(C)C4
InChIInChI=1S/C22H22N4OS3/c1-4-10-28-21-25-24-18-17-15-11-22(2,3)27-12-16(15)30-19(17)23-20(26(18)21)29-13-14-8-6-5-7-9-14/h4-9H,1,10-13H2,2-3H3
InChIKeyCJTNWIRCLUOCDO-UHFFFAOYSA-N
MW454.65 g/mol
LogP5.76
Rot. Bonds6

About 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 22333425) has the molecular formula C22H22N4OS3 and a molecular weight of 454.65 g/mol. Its IUPAC name is 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID22333425
Molecular FormulaC22H22N4OS3
Molecular Weight454.65 g/mol
Exact Mass454.10
IUPAC Name7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESC=CCSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)COC(C)(C)C4
InChIInChI=1S/C22H22N4OS3/c1-4-10-28-21-25-24-18-17-15-11-22(2,3)27-12-16(15)30-19(17)23-20(26(18)21)29-13-14-8-6-5-7-9-14/h4-9H,1,10-13H2,2-3H3
InChIKeyCJTNWIRCLUOCDO-UHFFFAOYSA-N
XLogP5.76
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Related Compounds

7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 5175260
2-[(14,14-dimethyl-7-propylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 5226236
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
N,N-diphenyl-2-[(7,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 1387614
2-[(14,14-dimethyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 4911562
N-(4-bromophenyl)-2-[(14,14-dimethyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 44663535
4,4-dimethyl-14-prop-2-enylsulfanyl-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
CID 171977667
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
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-12,12-dimethyl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1212975
2-[[(14R)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]-N-[(2R)-1-phenylpropan-2-yl]acetamide
CID 2001386
5-[(2,4-dichlorophenyl)methylsulfanyl]-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 3792609
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

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 22333425) is 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is C=CCSc1nnc2c3c4c(sc3nc(SCc3ccccc3)n12)COC(C)(C)C4.
What is the InChIKey of 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is CJTNWIRCLUOCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS3/c1-4-10-28-21-25-24-18-17-15-11-22(2,3)27-12-16(15)30-19(17)23-20(26(18)21)29-13-14-8-6-5-7-9-14/h4-9H,1,10-13H2,2-3H3.
What are the key properties of 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 454.65 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-14,14-dimethyl-5-prop-2-enylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 22333425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).