2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

C23H14N4S — CID 16680180

IUPAC2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESc1ccc(N2c3nc4ccccc4cc3Sc3cc4ccccc4nc32)nc1
InChIInChI=1S/C23H14N4S/c1-3-9-17-15(7-1)13-19-22(25-17)27(21-11-5-6-12-24-21)23-20(28-19)14-16-8-2-4-10-18(16)26-23/h1-14H
InChIKeyVYEXXLBCQNAPHC-UHFFFAOYSA-N
MW378.46 g/mol
LogP6.11
Rot. Bonds1

About 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene

2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (PubChem CID 16680180) has the molecular formula C23H14N4S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.

Molecular Properties

Compound Name2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
PubChem CID16680180
Molecular FormulaC23H14N4S
Molecular Weight378.46 g/mol
Exact Mass378.09
IUPAC Name2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
SMILESc1ccc(N2c3nc4ccccc4cc3Sc3cc4ccccc4nc32)nc1
InChIInChI=1S/C23H14N4S/c1-3-9-17-15(7-1)13-19-22(25-17)27(21-11-5-6-12-24-21)23-20(28-19)14-16-8-2-4-10-18(16)26-23/h1-14H
InChIKeyVYEXXLBCQNAPHC-UHFFFAOYSA-N
XLogP6.11
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The IUPAC name of 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene (CID 16680180) is 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene.
What is the SMILES notation for 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The canonical SMILES for 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is c1ccc(N2c3nc4ccccc4cc3Sc3cc4ccccc4nc32)nc1.
What is the InChIKey of 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
The InChIKey is VYEXXLBCQNAPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N4S/c1-3-9-17-15(7-1)13-19-22(25-17)27(21-11-5-6-12-24-21)23-20(28-19)14-16-8-2-4-10-18(16)26-23/h1-14H.
What are the key properties of 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene?
2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene has a molecular weight of 378.46 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-13-thia-2,4,22-triazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene is sourced from PubChem (CID 16680180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).