17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene

C20H10N2S — CID 59301862

IUPAC17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene
SMILESc1cc2ccc3cccc4c5nc6cscc6nc5c(c1)c2c34
InChIInChI=1S/C20H10N2S/c1-3-11-7-8-12-4-2-6-14-18(12)17(11)13(5-1)19-20(14)22-16-10-23-9-15(16)21-19/h1-10H
InChIKeyYCENFTSFFNEYRI-UHFFFAOYSA-N
MW310.38 g/mol
LogP5.74
Rot. Bonds

About 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene

17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene (PubChem CID 59301862) has the molecular formula C20H10N2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene.

Molecular Properties

Compound Name17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene
PubChem CID59301862
Molecular FormulaC20H10N2S
Molecular Weight310.38 g/mol
Exact Mass310.06
IUPAC Name17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene
SMILESc1cc2ccc3cccc4c5nc6cscc6nc5c(c1)c2c34
InChIInChI=1S/C20H10N2S/c1-3-11-7-8-12-4-2-6-14-18(12)17(11)13(5-1)19-20(14)22-16-10-23-9-15(16)21-19/h1-10H
InChIKeyYCENFTSFFNEYRI-UHFFFAOYSA-N
XLogP5.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.38
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene?
The IUPAC name of 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene (CID 59301862) is 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene.
What is the SMILES notation for 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene?
The canonical SMILES for 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene is c1cc2ccc3cccc4c5nc6cscc6nc5c(c1)c2c34.
What is the InChIKey of 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene?
The InChIKey is YCENFTSFFNEYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10N2S/c1-3-11-7-8-12-4-2-6-14-18(12)17(11)13(5-1)19-20(14)22-16-10-23-9-15(16)21-19/h1-10H.
What are the key properties of 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene?
17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene has a molecular weight of 310.38 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-thia-14,20-diazahexacyclo[10.9.2.05,22.08,23.013,21.015,19]tricosa-1,3,5(22),6,8(23),9,11,13,15,18,20-undecaene is sourced from PubChem (CID 59301862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).