4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine

C25H22N2S2 — CID 102143145

IUPAC4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine
SMILESC[C@]12SC(c3ccncc3)=CC1=C1CCCC1=C1C=C(c3ccncc3)S[C@@]12C
InChIInChI=1S/C25H22N2S2/c1-24-20(14-22(28-24)16-6-10-26-11-7-16)18-4-3-5-19(18)21-15-23(29-25(21,24)2)17-8-12-27-13-9-17/h6-15H,3-5H2,1-2H3/t24-,25-/m0/s1
InChIKeyQYDNSKPCQFRDAL-DQEYMECFSA-N
MW414.60 g/mol
LogP6.66
Rot. Bonds2

About 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine

4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine (PubChem CID 102143145) has the molecular formula C25H22N2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine.

Molecular Properties

Compound Name4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine
PubChem CID102143145
Molecular FormulaC25H22N2S2
Molecular Weight414.60 g/mol
Exact Mass414.12
IUPAC Name4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine
SMILESC[C@]12SC(c3ccncc3)=CC1=C1CCCC1=C1C=C(c3ccncc3)S[C@@]12C
InChIInChI=1S/C25H22N2S2/c1-24-20(14-22(28-24)16-6-10-26-11-7-16)18-4-3-5-19(18)21-15-23(29-25(21,24)2)17-8-12-27-13-9-17/h6-15H,3-5H2,1-2H3/t24-,25-/m0/s1
InChIKeyQYDNSKPCQFRDAL-DQEYMECFSA-N
XLogP6.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine?
The IUPAC name of 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine (CID 102143145) is 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine.
What is the SMILES notation for 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine?
The canonical SMILES for 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine is C[C@]12SC(c3ccncc3)=CC1=C1CCCC1=C1C=C(c3ccncc3)S[C@@]12C.
What is the InChIKey of 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine?
The InChIKey is QYDNSKPCQFRDAL-DQEYMECFSA-N. The full InChI is InChI=1S/C25H22N2S2/c1-24-20(14-22(28-24)16-6-10-26-11-7-16)18-4-3-5-19(18)21-15-23(29-25(21,24)2)17-8-12-27-13-9-17/h6-15H,3-5H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine?
4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine has a molecular weight of 414.60 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-1,2-dimethyl-14-pyridin-4-yl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]pyridine is sourced from PubChem (CID 102143145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).