3,8-bis(benzylsulfanyl)-16-tert-butyl-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

C30H30N6S3 — CID 3892946

IUPAC3,8-bis(benzylsulfanyl)-16-tert-butyl-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
SMILESCC(C)(C)C1CCc2c(sc3c2c2nnc(SCc4ccccc4)n2c2nnc(SCc4ccccc4)n32)C1
InChIInChI=1S/C30H30N6S3/c1-30(2,3)21-14-15-22-23(16-21)39-26-24(22)25-31-33-28(37-17-19-10-6-4-7-11-19)35(25)27-32-34-29(36(26)27)38-18-20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3
InChIKeySENZRTRITAPCGU-UHFFFAOYSA-N
MW570.81 g/mol
LogP7.72
Rot. Bonds6

About 3,8-bis(benzylsulfanyl)-16-tert-butyl-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

3,8-bis(benzylsulfanyl)-16-tert-butyl-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 (PubChem CID 3892946) has the molecular formula C30H30N6S3 and a molecular weight of 570.81 g/mol. Its IUPAC name is 3,8-bis(benzylsulfanyl)-16-tert-butyl-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.

Molecular Properties

Compound Name3,8-bis(benzylsulfanyl)-16-tert-butyl-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
PubChem CID3892946
Molecular FormulaC30H30N6S3
Molecular Weight570.81 g/mol
Exact Mass570.17
IUPAC Name3,8-bis(benzylsulfanyl)-16-tert-butyl-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
SMILESCC(C)(C)C1CCc2c(sc3c2c2nnc(SCc4ccccc4)n2c2nnc(SCc4ccccc4)n32)C1
InChIInChI=1S/C30H30N6S3/c1-30(2,3)21-14-15-22-23(16-21)39-26-24(22)25-31-33-28(37-17-19-10-6-4-7-11-19)35(25)27-32-34-29(36(26)27)38-18-20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3
InChIKeySENZRTRITAPCGU-UHFFFAOYSA-N
XLogP7.72
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3,8-bis(benzylsulfanyl)-16-tert-butyl-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 with MolForge

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Launch Full Analysis

Related Compounds

2-[[16-tert-butyl-8-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-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)-hexaen-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 3909684
(13R)-7-benzyl-13-tert-butyl-3-(2-methylprop-2-enylsulfanyl)-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 41022138
13-tert-butyl-7-phenyl-3-prop-2-enylsulfanyl-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 2947445
3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-13-tert-butyl-7-(2-methylphenyl)-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 4025463
2-benzylsulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3132876
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
(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
7-tert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4279451
3-ethylsulfanyl-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 3560530
13-tert-butyl-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 3140722
(7R)-3-benzyl-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1426382

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(benzylsulfanyl)-16-tert-butyl-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?
The IUPAC name of 3,8-bis(benzylsulfanyl)-16-tert-butyl-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 3892946) is 3,8-bis(benzylsulfanyl)-16-tert-butyl-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.
What is the SMILES notation for 3,8-bis(benzylsulfanyl)-16-tert-butyl-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?
The canonical SMILES for 3,8-bis(benzylsulfanyl)-16-tert-butyl-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 is CC(C)(C)C1CCc2c(sc3c2c2nnc(SCc4ccccc4)n2c2nnc(SCc4ccccc4)n32)C1.
What is the InChIKey of 3,8-bis(benzylsulfanyl)-16-tert-butyl-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?
The InChIKey is SENZRTRITAPCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6S3/c1-30(2,3)21-14-15-22-23(16-21)39-26-24(22)25-31-33-28(37-17-19-10-6-4-7-11-19)35(25)27-32-34-29(36(26)27)38-18-20-12-8-5-9-13-20/h4-13,21H,14-18H2,1-3H3.
What are the key properties of 3,8-bis(benzylsulfanyl)-16-tert-butyl-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?
3,8-bis(benzylsulfanyl)-16-tert-butyl-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 has a molecular weight of 570.81 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(benzylsulfanyl)-16-tert-butyl-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 is sourced from PubChem (CID 3892946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).