3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene

C20H18N6S2 — CID 3694054

IUPAC3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
SMILESc1ccc(CCSc2nnc3n4ncnc4c4c5c(sc4n23)CCCC5)cc1
InChIInChI=1S/C20H18N6S2/c1-2-6-13(7-3-1)10-11-27-20-24-23-19-25(20)18-16(17-21-12-22-26(17)19)14-8-4-5-9-15(14)28-18/h1-3,6-7,12H,4-5,8-11H2
InChIKeyCDBPSVCILUSOJG-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.20
Rot. Bonds4

About 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene

3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene (PubChem CID 3694054) has the molecular formula C20H18N6S2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene.

Molecular Properties

Compound Name3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
PubChem CID3694054
Molecular FormulaC20H18N6S2
Molecular Weight406.54 g/mol
Exact Mass406.10
IUPAC Name3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
SMILESc1ccc(CCSc2nnc3n4ncnc4c4c5c(sc4n23)CCCC5)cc1
InChIInChI=1S/C20H18N6S2/c1-2-6-13(7-3-1)10-11-27-20-24-23-19-25(20)18-16(17-21-12-22-26(17)19)14-8-4-5-9-15(14)28-18/h1-3,6-7,12H,4-5,8-11H2
InChIKeyCDBPSVCILUSOJG-UHFFFAOYSA-N
XLogP4.20
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene with MolForge

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Related Compounds

2-(19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-ylsulfanyl)acetamide
CID 2047637
1-morpholin-4-yl-2-(18-thia-2,4,5,7,8,10-hexazapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1(12),3,5,8,10,13(17)-hexaen-3-ylsulfanyl)ethanone
CID 3928684
N-benzyl-2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3289183
2-[(15-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaen-3-yl)sulfanyl]acetamide
CID 3743410
3-benzylsulfanyl-7-methyl-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 1367282
16-methyl-3-methylsulfanyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3905804
3-(2-methoxyethylsulfanyl)-15,15-dimethyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 5095564
methyl 2-[[8-oxo-7-(2-phenylethyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-3-yl]sulfanyl]acetate
CID 1418511
7-benzoyl-3-propylsulfanyl-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 35205126
3-(2,2-diethoxyethylsulfanyl)-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 3725263
N-(2-phenylethyl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-7-amine
CID 3484643
3-[(2,4-dichlorophenyl)methylsulfanyl]-16-methyl-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene
CID 2965144

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
The IUPAC name of 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene (CID 3694054) is 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene.
What is the SMILES notation for 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
The canonical SMILES for 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene is c1ccc(CCSc2nnc3n4ncnc4c4c5c(sc4n23)CCCC5)cc1.
What is the InChIKey of 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
The InChIKey is CDBPSVCILUSOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6S2/c1-2-6-13(7-3-1)10-11-27-20-24-23-19-25(20)18-16(17-21-12-22-26(17)19)14-8-4-5-9-15(14)28-18/h1-3,6-7,12H,4-5,8-11H2.
What are the key properties of 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene?
3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene has a molecular weight of 406.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylsulfanyl)-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,8,10,13(18)-hexaene is sourced from PubChem (CID 3694054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).