(6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene

C28H20N2S3 — CID 134944040

IUPAC(6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene
SMILESC[C@]12SC(c3ccccc3)=NC1=c1sc3ccccc3c1=C1N=C(c3ccccc3)S[C@@]12C
InChIInChI=1S/C28H20N2S3/c1-27-23(29-25(32-27)17-11-5-3-6-12-17)21-19-15-9-10-16-20(19)31-22(21)24-28(27,2)33-26(30-24)18-13-7-4-8-14-18/h3-16H,1-2H3/t27-,28-/m0/s1
InChIKeyLHMCBWSWXPDTQM-NSOVKSMOSA-N
MW480.68 g/mol
LogP6.04
Rot. Bonds2

About (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene

(6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene (PubChem CID 134944040) has the molecular formula C28H20N2S3 and a molecular weight of 480.68 g/mol. Its IUPAC name is (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene.

Molecular Properties

Compound Name(6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene
PubChem CID134944040
Molecular FormulaC28H20N2S3
Molecular Weight480.68 g/mol
Exact Mass480.08
IUPAC Name(6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene
SMILESC[C@]12SC(c3ccccc3)=NC1=c1sc3ccccc3c1=C1N=C(c3ccccc3)S[C@@]12C
InChIInChI=1S/C28H20N2S3/c1-27-23(29-25(32-27)17-11-5-3-6-12-17)21-19-15-9-10-16-20(19)31-22(21)24-28(27,2)33-26(30-24)18-13-7-4-8-14-18/h3-16H,1-2H3/t27-,28-/m0/s1
InChIKeyLHMCBWSWXPDTQM-NSOVKSMOSA-N
XLogP6.04
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene?
The IUPAC name of (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene (CID 134944040) is (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene.
What is the SMILES notation for (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene?
The canonical SMILES for (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene is C[C@]12SC(c3ccccc3)=NC1=c1sc3ccccc3c1=C1N=C(c3ccccc3)S[C@@]12C.
What is the InChIKey of (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene?
The InChIKey is LHMCBWSWXPDTQM-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H20N2S3/c1-27-23(29-25(32-27)17-11-5-3-6-12-17)21-19-15-9-10-16-20(19)31-22(21)24-28(27,2)33-26(30-24)18-13-7-4-8-14-18/h3-16H,1-2H3/t27-,28-/m0/s1.
What are the key properties of (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene?
(6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene has a molecular weight of 480.68 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6,7-dimethyl-4,9-diphenyl-5,8,19-trithia-3,10-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,3,9,11,13,15,17-heptaene is sourced from PubChem (CID 134944040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).