15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene

C19H13NOS2 — CID 122365370

IUPAC15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene
SMILESCOc1ccc(-n2c3cscc3c3sc4ccccc4c32)cc1
InChIInChI=1S/C19H13NOS2/c1-21-13-8-6-12(7-9-13)20-16-11-22-10-15(16)19-18(20)14-4-2-3-5-17(14)23-19/h2-11H,1H3
InChIKeyPGYXZUOENAWBBH-UHFFFAOYSA-N
MW335.45 g/mol
LogP6.07
Rot. Bonds2

About 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene

15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene (PubChem CID 122365370) has the molecular formula C19H13NOS2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene.

Molecular Properties

Compound Name15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene
PubChem CID122365370
Molecular FormulaC19H13NOS2
Molecular Weight335.45 g/mol
Exact Mass335.04
IUPAC Name15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene
SMILESCOc1ccc(-n2c3cscc3c3sc4ccccc4c32)cc1
InChIInChI=1S/C19H13NOS2/c1-21-13-8-6-12(7-9-13)20-16-11-22-10-15(16)19-18(20)14-4-2-3-5-17(14)23-19/h2-11H,1H3
InChIKeyPGYXZUOENAWBBH-UHFFFAOYSA-N
XLogP6.07
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene?
The IUPAC name of 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene (CID 122365370) is 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene.
What is the SMILES notation for 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene?
The canonical SMILES for 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene is COc1ccc(-n2c3cscc3c3sc4ccccc4c32)cc1.
What is the InChIKey of 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene?
The InChIKey is PGYXZUOENAWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NOS2/c1-21-13-8-6-12(7-9-13)20-16-11-22-10-15(16)19-18(20)14-4-2-3-5-17(14)23-19/h2-11H,1H3.
What are the key properties of 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene?
15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene has a molecular weight of 335.45 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-methoxyphenyl)-8,12-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10,13-hexaene is sourced from PubChem (CID 122365370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).