14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene

C20H11NS — CID 58898743

IUPAC14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene
SMILESc1ccc2c3c(sc2c1)-c1cccc2c1c-3n1ccccc21
InChIInChI=1S/C20H11NS/c1-2-10-16-13(6-1)18-19-17-12(15-9-3-4-11-21(15)19)7-5-8-14(17)20(18)22-16/h1-11H
InChIKeyACKSQLDEUOMYQP-UHFFFAOYSA-N
MW297.38 g/mol
LogP5.95
Rot. Bonds

About 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene

14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene (PubChem CID 58898743) has the molecular formula C20H11NS and a molecular weight of 297.38 g/mol. Its IUPAC name is 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene.

Molecular Properties

Compound Name14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene
PubChem CID58898743
Molecular FormulaC20H11NS
Molecular Weight297.38 g/mol
Exact Mass297.06
IUPAC Name14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene
SMILESc1ccc2c3c(sc2c1)-c1cccc2c1c-3n1ccccc21
InChIInChI=1S/C20H11NS/c1-2-10-16-13(6-1)18-19-17-12(15-9-3-4-11-21(15)19)7-5-8-14(17)20(18)22-16/h1-11H
InChIKeyACKSQLDEUOMYQP-UHFFFAOYSA-N
XLogP5.95
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.38
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene?
The IUPAC name of 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene (CID 58898743) is 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene.
What is the SMILES notation for 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene?
The canonical SMILES for 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene is c1ccc2c3c(sc2c1)-c1cccc2c1c-3n1ccccc21.
What is the InChIKey of 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene?
The InChIKey is ACKSQLDEUOMYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NS/c1-2-10-16-13(6-1)18-19-17-12(15-9-3-4-11-21(15)19)7-5-8-14(17)20(18)22-16/h1-11H.
What are the key properties of 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene?
14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene has a molecular weight of 297.38 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-thia-2-azahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-1(22),3,5,7,9,11,13(21),15,17,19-decaene is sourced from PubChem (CID 58898743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).