5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

C23H20N4OS — CID 130357685

IUPAC5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1nnc2n1-c1sc(C#CC3=CC=CNC3)c(Cc3ccccc3)c1COC2
InChIInChI=1S/C23H20N4OS/c1-16-25-26-22-15-28-14-20-19(12-17-6-3-2-4-7-17)21(29-23(20)27(16)22)10-9-18-8-5-11-24-13-18/h2-8,11,24H,12-15H2,1H3
InChIKeyTWKGSAWBNFIRPF-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.65
Rot. Bonds2

About 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene

5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (PubChem CID 130357685) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.

Molecular Properties

Compound Name5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
PubChem CID130357685
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene
SMILESCc1nnc2n1-c1sc(C#CC3=CC=CNC3)c(Cc3ccccc3)c1COC2
InChIInChI=1S/C23H20N4OS/c1-16-25-26-22-15-28-14-20-19(12-17-6-3-2-4-7-17)21(29-23(20)27(16)22)10-9-18-8-5-11-24-13-18/h2-8,11,24H,12-15H2,1H3
InChIKeyTWKGSAWBNFIRPF-UHFFFAOYSA-N
XLogP3.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The IUPAC name of 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene (CID 130357685) is 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene.
What is the SMILES notation for 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The canonical SMILES for 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is Cc1nnc2n1-c1sc(C#CC3=CC=CNC3)c(Cc3ccccc3)c1COC2.
What is the InChIKey of 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
The InChIKey is TWKGSAWBNFIRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-16-25-26-22-15-28-14-20-19(12-17-6-3-2-4-7-17)21(29-23(20)27(16)22)10-9-18-8-5-11-24-13-18/h2-8,11,24H,12-15H2,1H3.
What are the key properties of 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene?
5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene has a molecular weight of 400.51 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[2-(1,2-dihydropyridin-3-yl)ethynyl]-13-methyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene is sourced from PubChem (CID 130357685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).